(2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C26H31N3O8S — CID 10119867

IUPAC(2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCSc1ccc(C(=O)N(CC(=O)O)CC(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H31N3O8S/c1-38-20-12-10-19(11-13-20)24(33)29(16-23(31)32)15-22(30)28-21(25(34)35)9-5-6-14-27-26(36)37-17-18-7-3-2-4-8-18/h2-4,7-8,10-13,21H,5-6,9,14-17H2,1H3,(H,27,36)(H,28,30)(H,31,32)(H,34,35)/t21-/m1/s1
InChIKeyFKYLPBRJIQKBFC-OAQYLSRUSA-N
MW545.61 g/mol
LogP2.60
Rot. Bonds15

About (2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 10119867) has the molecular formula C26H31N3O8S and a molecular weight of 545.61 g/mol. Its IUPAC name is (2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID10119867
Molecular FormulaC26H31N3O8S
Molecular Weight545.61 g/mol
Exact Mass545.18
IUPAC Name(2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCSc1ccc(C(=O)N(CC(=O)O)CC(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H31N3O8S/c1-38-20-12-10-19(11-13-20)24(33)29(16-23(31)32)15-22(30)28-21(25(34)35)9-5-6-14-27-26(36)37-17-18-7-3-2-4-8-18/h2-4,7-8,10-13,21H,5-6,9,14-17H2,1H3,(H,27,36)(H,28,30)(H,31,32)(H,34,35)/t21-/m1/s1
InChIKeyFKYLPBRJIQKBFC-OAQYLSRUSA-N
XLogP2.60
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10209266
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12901477
(2S)-2-[[2-[methyl(3-phenylpropanoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 70269079
(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
CID 45033062
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
CID 166903633
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 50913869
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 10119867) is (2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is CSc1ccc(C(=O)N(CC(=O)O)CC(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is FKYLPBRJIQKBFC-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31N3O8S/c1-38-20-12-10-19(11-13-20)24(33)29(16-23(31)32)15-22(30)28-21(25(34)35)9-5-6-14-27-26(36)37-17-18-7-3-2-4-8-18/h2-4,7-8,10-13,21H,5-6,9,14-17H2,1H3,(H,27,36)(H,28,30)(H,31,32)(H,34,35)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 545.61 g/mol, XLogP of 2.60, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 10119867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).