(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C25H31N3O7 — CID 12901477

IUPAC(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCN(CC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31N3O7/c1-28(25(33)35-18-20-12-6-3-7-13-20)16-22(29)27-21(23(30)31)14-8-9-15-26-24(32)34-17-19-10-4-2-5-11-19/h2-7,10-13,21H,8-9,14-18H2,1H3,(H,26,32)(H,27,29)(H,30,31)/t21-/m0/s1
InChIKeyUSLVYBUCISQRIF-NRFANRHFSA-N
MW485.54 g/mol
LogP2.92
Rot. Bonds13

About (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 12901477) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID12901477
Molecular FormulaC25H31N3O7
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCN(CC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31N3O7/c1-28(25(33)35-18-20-12-6-3-7-13-20)16-22(29)27-21(23(30)31)14-8-9-15-26-24(32)34-17-19-10-4-2-5-11-19/h2-7,10-13,21H,8-9,14-18H2,1H3,(H,26,32)(H,27,29)(H,30,31)/t21-/m0/s1
InChIKeyUSLVYBUCISQRIF-NRFANRHFSA-N
XLogP2.92
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 70269079
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 6992492
2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
CID 166903633
(2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10119867
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
CID 45033062
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 44724470
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 54501952
(2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10209266
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 12901477) is (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is CN(CC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is USLVYBUCISQRIF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N3O7/c1-28(25(33)35-18-20-12-6-3-7-13-20)16-22(29)27-21(23(30)31)14-8-9-15-26-24(32)34-17-19-10-4-2-5-11-19/h2-7,10-13,21H,8-9,14-18H2,1H3,(H,26,32)(H,27,29)(H,30,31)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 485.54 g/mol, XLogP of 2.92, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 12901477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).