(2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid

C19H23N3O7 — CID 10222936

IUPAC(2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid
SMILESNCCCC[C@@H](NC(=O)CN(CC(=O)O)C(=O)c1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C19H23N3O7/c20-8-4-3-6-13(19(27)28)21-16(23)10-22(11-17(24)25)18(26)15-9-12-5-1-2-7-14(12)29-15/h1-2,5,7,9,13H,3-4,6,8,10-11,20H2,(H,21,23)(H,24,25)(H,27,28)/t13-/m1/s1
InChIKeyODLAHZJTFURYRN-CYBMUJFWSA-N
MW405.41 g/mol
LogP0.66
Rot. Bonds11

About (2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid

(2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid (PubChem CID 10222936) has the molecular formula C19H23N3O7 and a molecular weight of 405.41 g/mol. Its IUPAC name is (2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid
PubChem CID10222936
Molecular FormulaC19H23N3O7
Molecular Weight405.41 g/mol
Exact Mass405.15
IUPAC Name(2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid
SMILESNCCCC[C@@H](NC(=O)CN(CC(=O)O)C(=O)c1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C19H23N3O7/c20-8-4-3-6-13(19(27)28)21-16(23)10-22(11-17(24)25)18(26)15-9-12-5-1-2-7-14(12)29-15/h1-2,5,7,9,13H,3-4,6,8,10-11,20H2,(H,21,23)(H,24,25)(H,27,28)/t13-/m1/s1
InChIKeyODLAHZJTFURYRN-CYBMUJFWSA-N
XLogP0.66
TPSA163.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid with MolForge

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Related Compounds

2-[1-benzofuran-2-carbonyl-[2-[[(2S)-5-[bis(2-phenylmethoxycarbonylhydrazinyl)methylideneamino]-1-methoxy-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 100993708
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1-benzofuran-2-carboxamide
CID 2552428
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
6-amino-2-[(2-naphthalen-1-ylacetyl)amino]hexanoic acid
CID 154945512
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 24709322
N-(3-aminopropyl)-N-(2-methoxyethyl)-1-benzofuran-2-carboxamide
CID 63287232
(2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10119867
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18487770
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
N-benzyl-N-ethyl-1-benzofuran-2-carboxamide
CID 110698803
(2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid
CID 57016969

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid?
The IUPAC name of (2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid (CID 10222936) is (2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid?
The canonical SMILES for (2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid is NCCCC[C@@H](NC(=O)CN(CC(=O)O)C(=O)c1cc2ccccc2o1)C(=O)O.
What is the InChIKey of (2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid?
The InChIKey is ODLAHZJTFURYRN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23N3O7/c20-8-4-3-6-13(19(27)28)21-16(23)10-22(11-17(24)25)18(26)15-9-12-5-1-2-7-14(12)29-15/h1-2,5,7,9,13H,3-4,6,8,10-11,20H2,(H,21,23)(H,24,25)(H,27,28)/t13-/m1/s1.
What are the key properties of (2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid?
(2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid has a molecular weight of 405.41 g/mol, XLogP of 0.66, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-[[2-[1-benzofuran-2-carbonyl(carboxymethyl)amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 10222936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).