(2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C27H29N3O7 — CID 139676323

IUPAC(2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCOc1ccc2c(c1)CCc1c(C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)O)noc1-2
InChIInChI=1S/C27H29N3O7/c1-35-19-11-13-20-18(15-19)10-12-21-23(30-37-24(20)21)25(31)29-22(26(32)33)9-5-6-14-28-27(34)36-16-17-7-3-2-4-8-17/h2-4,7-8,11,13,15,22H,5-6,9-10,12,14,16H2,1H3,(H,28,34)(H,29,31)(H,32,33)/t22-/m0/s1
InChIKeyIRCLNRPOARUUMG-QFIPXVFZSA-N
MW507.54 g/mol
LogP3.73
Rot. Bonds11

About (2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 139676323) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is (2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID139676323
Molecular FormulaC27H29N3O7
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name(2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCOc1ccc2c(c1)CCc1c(C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)O)noc1-2
InChIInChI=1S/C27H29N3O7/c1-35-19-11-13-20-18(15-19)10-12-21-23(30-37-24(20)21)25(31)29-22(26(32)33)9-5-6-14-28-27(34)36-16-17-7-3-2-4-8-17/h2-4,7-8,11,13,15,22H,5-6,9-10,12,14,16H2,1H3,(H,28,34)(H,29,31)(H,32,33)/t22-/m0/s1
InChIKeyIRCLNRPOARUUMG-QFIPXVFZSA-N
XLogP3.73
TPSA139.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-(4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonylamino)hexanoic acid;hydrochloride
CID 139676310
(2R)-6-(phenylmethoxycarbonylamino)-2-[(2,4,6-trimethylbenzoyl)amino]hexanoic acid
CID 45033062
(2S)-6-(phenylmethoxycarbonylamino)-2-(pyridine-3-carbonylamino)hexanoic acid
CID 44586529
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 50913869
8-methoxy-N-(2-methoxyethyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 46087308
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13341253
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12901477
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl (2S)-2-(tert-butylcarbamoylamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 139676323) is (2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is COc1ccc2c(c1)CCc1c(C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)O)noc1-2.
What is the InChIKey of (2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is IRCLNRPOARUUMG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29N3O7/c1-35-19-11-13-20-18(15-19)10-12-21-23(30-37-24(20)21)25(31)29-22(26(32)33)9-5-6-14-28-27(34)36-16-17-7-3-2-4-8-17/h2-4,7-8,11,13,15,22H,5-6,9-10,12,14,16H2,1H3,(H,28,34)(H,29,31)(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 507.54 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carbonyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 139676323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).