benzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate

C27H37N2O11PS — CID 25108356

IUPACbenzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate
SMILESCOc1ccc(OP(=O)(N[C@@H](CCSC)C(=O)OCc2ccccc2)OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C27H37N2O11PS/c1-17(30)28-23-25(32)24(31)22(39-27(23)34)16-38-41(35,40-20-11-9-19(36-2)10-12-20)29-21(13-14-42-3)26(33)37-15-18-7-5-4-6-8-18/h4-12,21-25,27,31-32,34H,13-16H2,1-3H3,(H,28,30)(H,29,35)/t21-,22+,23+,24+,25+,27-,41?/m0/s1
InChIKeyDKONISLAZWQZQR-FJXBSQKYSA-N
MW628.64 g/mol
LogP1.60
Rot. Bonds15

About benzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate

benzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate (PubChem CID 25108356) has the molecular formula C27H37N2O11PS and a molecular weight of 628.64 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate
PubChem CID25108356
Molecular FormulaC27H37N2O11PS
Molecular Weight628.64 g/mol
Exact Mass628.19
IUPAC Namebenzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate
SMILESCOc1ccc(OP(=O)(N[C@@H](CCSC)C(=O)OCc2ccccc2)OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C27H37N2O11PS/c1-17(30)28-23-25(32)24(31)22(39-27(23)34)16-38-41(35,40-20-11-9-19(36-2)10-12-20)29-21(13-14-42-3)26(33)37-15-18-7-5-4-6-8-18/h4-12,21-25,27,31-32,34H,13-16H2,1-3H3,(H,28,30)(H,29,35)/t21-,22+,23+,24+,25+,27-,41?/m0/s1
InChIKeyDKONISLAZWQZQR-FJXBSQKYSA-N
XLogP1.60
TPSA182.11 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.64
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate
CID 25108471
ethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate
CID 25108409
benzyl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 130187462
N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
CID 57370145
benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-4-methylsulfanyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]phosphoryl]amino]-4-methylsulfanylbutanoate
CID 56926926
[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 46936841
methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
CID 5480665
benzyl (2S)-2-[[[(2R,4S,5R)-3,4-dihydroxy-5-(3-methylidene-5-oxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165068937
benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 167125595
benzyl (2S)-2-[[[(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 164803680
benzyl (2S)-2-[[[(2R,4S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 164541138
1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
CID 127028825

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of benzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate (CID 25108356) is benzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate is COc1ccc(OP(=O)(N[C@@H](CCSC)C(=O)OCc2ccccc2)OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of benzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate?
The InChIKey is DKONISLAZWQZQR-FJXBSQKYSA-N. The full InChI is InChI=1S/C27H37N2O11PS/c1-17(30)28-23-25(32)24(31)22(39-27(23)34)16-38-41(35,40-20-11-9-19(36-2)10-12-20)29-21(13-14-42-3)26(33)37-15-18-7-5-4-6-8-18/h4-12,21-25,27,31-32,34H,13-16H2,1-3H3,(H,28,30)(H,29,35)/t21-,22+,23+,24+,25+,27-,41?/m0/s1.
What are the key properties of benzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate?
benzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate has a molecular weight of 628.64 g/mol, XLogP of 1.60, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 25108356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).