9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid

C23H35N3O5 — CID 14301786

IUPAC9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid
SMILESNCCCCCCCC(NC1CCC(c2ccccc2)CN(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C23H35N3O5/c24-14-8-3-1-2-7-11-20(23(30)31)25-19-13-12-18(17-9-5-4-6-10-17)15-26(22(19)29)16-21(27)28/h4-6,9-10,18-20,25H,1-3,7-8,11-16,24H2,(H,27,28)(H,30,31)
InChIKeyAYVKNDDNWNKFSM-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.19
Rot. Bonds13

About 9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid

9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid (PubChem CID 14301786) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is 9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid.

Molecular Properties

Compound Name9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid
PubChem CID14301786
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Name9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid
SMILESNCCCCCCCC(NC1CCC(c2ccccc2)CN(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C23H35N3O5/c24-14-8-3-1-2-7-11-20(23(30)31)25-19-13-12-18(17-9-5-4-6-10-17)15-26(22(19)29)16-21(27)28/h4-6,9-10,18-20,25H,1-3,7-8,11-16,24H2,(H,27,28)(H,30,31)
InChIKeyAYVKNDDNWNKFSM-UHFFFAOYSA-N
XLogP2.19
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid with MolForge

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Related Compounds

(2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid
CID 70044349
(2R)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride
CID 67825342
(2S)-6-amino-2-[[4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]hexanoic acid;dihydrochloride
CID 67825346
6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid
CID 54551262
(2S)-9-amino-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-6-thiophen-2-yl-1,4-thiazepan-2-yl]amino]nonanoic acid
CID 54539214
5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid
CID 54091582
2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
CID 23322524
(2S)-6-amino-2-[[(3S)-1-[(1S)-1-carboxyethyl]-2-oxoazepan-3-yl]amino]hexanoic acid
CID 18605785
2-[(3S)-3-[[(2S)-10-amino-1-methoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride
CID 70426545
2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70044355
2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70425933
2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
CID 70430411

Frequently Asked Questions

What is the IUPAC name of 9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid?
The IUPAC name of 9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid (CID 14301786) is 9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid.
What is the SMILES notation for 9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid?
The canonical SMILES for 9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid is NCCCCCCCC(NC1CCC(c2ccccc2)CN(CC(=O)O)C1=O)C(=O)O.
What is the InChIKey of 9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid?
The InChIKey is AYVKNDDNWNKFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5/c24-14-8-3-1-2-7-11-20(23(30)31)25-19-13-12-18(17-9-5-4-6-10-17)15-26(22(19)29)16-21(27)28/h4-6,9-10,18-20,25H,1-3,7-8,11-16,24H2,(H,27,28)(H,30,31).
What are the key properties of 9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid?
9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid has a molecular weight of 433.55 g/mol, XLogP of 2.19, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-[[1-(carboxymethyl)-2-oxo-6-phenylazepan-3-yl]amino]nonanoic acid is sourced from PubChem (CID 14301786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).