(2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid

C20H25N3O4 — CID 69167382

IUPAC(2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)Nc1cccc(OCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H25N3O4/c21-12-5-4-11-18(19(24)25)23-20(26)22-16-9-6-10-17(13-16)27-14-15-7-2-1-3-8-15/h1-3,6-10,13,18H,4-5,11-12,14,21H2,(H,24,25)(H2,22,23,26)/t18-/m0/s1
InChIKeySPMPZGYZPVFHOS-SFHVURJKSA-N
MW371.44 g/mol
LogP2.97
Rot. Bonds10

About (2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid

(2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid (PubChem CID 69167382) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid
PubChem CID69167382
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)Nc1cccc(OCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H25N3O4/c21-12-5-4-11-18(19(24)25)23-20(26)22-16-9-6-10-17(13-16)27-14-15-7-2-1-3-8-15/h1-3,6-10,13,18H,4-5,11-12,14,21H2,(H,24,25)(H2,22,23,26)/t18-/m0/s1
InChIKeySPMPZGYZPVFHOS-SFHVURJKSA-N
XLogP2.97
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 90970724
(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 149432585
6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 69109748
N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69109708
(2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 91493677
(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid
CID 139676223
(2S)-5-amino-2-[(3-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 61200031
(2S)-6-amino-2-[[5-(4-phenylmethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]hexanoic acid;hydrochloride
CID 139676222
2-[(3-methoxyphenyl)carbamoylamino]pentanedioic acid
CID 61191979
(1R)-1-(3-phenylmethoxyphenyl)pentane-1,5-diamine
CID 171211255
4-chloro-N-(3-phenylmethoxyphenyl)butanamide
CID 17161005
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid (CID 69167382) is (2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid is NCCCC[C@H](NC(=O)Nc1cccc(OCc2ccccc2)c1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid?
The InChIKey is SPMPZGYZPVFHOS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O4/c21-12-5-4-11-18(19(24)25)23-20(26)22-16-9-6-10-17(13-16)27-14-15-7-2-1-3-8-15/h1-3,6-10,13,18H,4-5,11-12,14,21H2,(H,24,25)(H2,22,23,26)/t18-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.97, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 69167382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).