(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid

C20H24FN3O4 — CID 149432585

IUPAC(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)Nc1ccc(OCc2cccc(F)c2)cc1)C(=O)O
InChIInChI=1S/C20H24FN3O4/c21-15-5-3-4-14(12-15)13-28-17-9-7-16(8-10-17)23-20(27)24-18(19(25)26)6-1-2-11-22/h3-5,7-10,12,18H,1-2,6,11,13,22H2,(H,25,26)(H2,23,24,27)/t18-/m0/s1
InChIKeyCXLSJADBZAAGRQ-SFHVURJKSA-N
MW389.43 g/mol
LogP3.11
Rot. Bonds10

About (2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid (PubChem CID 149432585) has the molecular formula C20H24FN3O4 and a molecular weight of 389.43 g/mol. Its IUPAC name is (2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
PubChem CID149432585
Molecular FormulaC20H24FN3O4
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)Nc1ccc(OCc2cccc(F)c2)cc1)C(=O)O
InChIInChI=1S/C20H24FN3O4/c21-15-5-3-4-14(12-15)13-28-17-9-7-16(8-10-17)23-20(27)24-18(19(25)26)6-1-2-11-22/h3-5,7-10,12,18H,1-2,6,11,13,22H2,(H,25,26)(H2,23,24,27)/t18-/m0/s1
InChIKeyCXLSJADBZAAGRQ-SFHVURJKSA-N
XLogP3.11
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.11
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

6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 69109748
(2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid
CID 69167382
(2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide
CID 91129944
(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 90970724
6-amino-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]hexanoic acid
CID 69169193
ethyl N-[4-[(3-fluorophenyl)methoxy]phenyl]carbamate
CID 110359980
N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69109708
(2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide
CID 91429377
(2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 91493677
2-[(2-aminoacetyl)amino]-5-(3-fluorophenyl)pentanoic acid
CID 155171157
5-[4-[(3-fluorophenyl)methoxy]phenoxy]pentan-1-amine;hydrochloride
CID 139814633
4-amino-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]butanamide
CID 119283185

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid (CID 149432585) is (2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid is NCCCC[C@H](NC(=O)Nc1ccc(OCc2cccc(F)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid?
The InChIKey is CXLSJADBZAAGRQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24FN3O4/c21-15-5-3-4-14(12-15)13-28-17-9-7-16(8-10-17)23-20(27)24-18(19(25)26)6-1-2-11-22/h3-5,7-10,12,18H,1-2,6,11,13,22H2,(H,25,26)(H2,23,24,27)/t18-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid has a molecular weight of 389.43 g/mol, XLogP of 3.11, 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-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 149432585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).