benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate

C26H32N2O7 — CID 22788095

IUPACbenzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O7/c1-5-16(2)24(27)25(31)28-21(26(32)33-15-19-9-7-6-8-10-19)13-20-11-12-22(34-17(3)29)23(14-20)35-18(4)30/h6-12,14,16,21,24H,5,13,15,27H2,1-4H3,(H,28,31)/t16-,21-,24-/m0/s1
InChIKeyUGGBLJBQMAETJJ-SWDVRCMSSA-N
MW484.55 g/mol
LogP2.68
Rot. Bonds11

About benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate

benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate (PubChem CID 22788095) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
PubChem CID22788095
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Namebenzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O7/c1-5-16(2)24(27)25(31)28-21(26(32)33-15-19-9-7-6-8-10-19)13-20-11-12-22(34-17(3)29)23(14-20)35-18(4)30/h6-12,14,16,21,24H,5,13,15,27H2,1-4H3,(H,28,31)/t16-,21-,24-/m0/s1
InChIKeyUGGBLJBQMAETJJ-SWDVRCMSSA-N
XLogP2.68
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788073
ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 22788102
benzyl (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 54253519
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
CID 141329588
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 4599499
(2S,3S)-2-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide;hydrochloride
CID 118816009
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
2-amino-3-methyl-N-phenylmethoxypentanamide
CID 64974779
(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 145456285
benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate
CID 102062435

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate (CID 22788095) is benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate is CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate?
The InChIKey is UGGBLJBQMAETJJ-SWDVRCMSSA-N. The full InChI is InChI=1S/C26H32N2O7/c1-5-16(2)24(27)25(31)28-21(26(32)33-15-19-9-7-6-8-10-19)13-20-11-12-22(34-17(3)29)23(14-20)35-18(4)30/h6-12,14,16,21,24H,5,13,15,27H2,1-4H3,(H,28,31)/t16-,21-,24-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate?
benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate has a molecular weight of 484.55 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate is sourced from PubChem (CID 22788095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).