(2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C26H31N3O10 — CID 10209266

IUPAC(2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCOc1ccc(C(=O)N(CC(=O)O)CC(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1O
InChIInChI=1S/C26H31N3O10/c1-38-21-11-10-18(13-20(21)30)24(34)29(15-23(32)33)14-22(31)28-19(25(35)36)9-5-6-12-27-26(37)39-16-17-7-3-2-4-8-17/h2-4,7-8,10-11,13,19,30H,5-6,9,12,14-16H2,1H3,(H,27,37)(H,28,31)(H,32,33)(H,35,36)/t19-/m1/s1
InChIKeyHUKJLOQRFRECLV-LJQANCHMSA-N
MW545.55 g/mol
LogP1.59
Rot. Bonds15

About (2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 10209266) has the molecular formula C26H31N3O10 and a molecular weight of 545.55 g/mol. Its IUPAC name is (2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID10209266
Molecular FormulaC26H31N3O10
Molecular Weight545.55 g/mol
Exact Mass545.20
IUPAC Name(2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCOc1ccc(C(=O)N(CC(=O)O)CC(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1O
InChIInChI=1S/C26H31N3O10/c1-38-21-11-10-18(13-20(21)30)24(34)29(15-23(32)33)14-22(31)28-19(25(35)36)9-5-6-12-27-26(37)39-16-17-7-3-2-4-8-17/h2-4,7-8,10-11,13,19,30H,5-6,9,12,14-16H2,1H3,(H,27,37)(H,28,31)(H,32,33)(H,35,36)/t19-/m1/s1
InChIKeyHUKJLOQRFRECLV-LJQANCHMSA-N
XLogP1.59
TPSA191.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-[carboxymethyl-(4-methylsulfanylbenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10119867
(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
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 10209266) is (2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is COc1ccc(C(=O)N(CC(=O)O)CC(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1O.
What is the InChIKey of (2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is HUKJLOQRFRECLV-LJQANCHMSA-N. The full InChI is InChI=1S/C26H31N3O10/c1-38-21-11-10-18(13-20(21)30)24(34)29(15-23(32)33)14-22(31)28-19(25(35)36)9-5-6-12-27-26(37)39-16-17-7-3-2-4-8-17/h2-4,7-8,10-11,13,19,30H,5-6,9,12,14-16H2,1H3,(H,27,37)(H,28,31)(H,32,33)(H,35,36)/t19-/m1/s1.
What are the key properties of (2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 545.55 g/mol, XLogP of 1.59, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[carboxymethyl-(3-hydroxy-4-methoxybenzoyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 10209266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).