(3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid

C25H35N3O3 — CID 89472592

IUPAC(3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid
SMILESCCCCCCCCc1ccc(N(C(=O)N[C@@H](CN)CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C25H35N3O3/c1-2-3-4-5-6-8-11-20-14-16-23(17-15-20)28(22-12-9-7-10-13-22)25(31)27-21(19-26)18-24(29)30/h7,9-10,12-17,21H,2-6,8,11,18-19,26H2,1H3,(H,27,31)(H,29,30)/t21-/m1/s1
InChIKeyVCHMPCCKVVZPDV-OAQYLSRUSA-N
MW425.57 g/mol
LogP5.24
Rot. Bonds13

About (3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid

(3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid (PubChem CID 89472592) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is (3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid
PubChem CID89472592
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name(3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid
SMILESCCCCCCCCc1ccc(N(C(=O)N[C@@H](CN)CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C25H35N3O3/c1-2-3-4-5-6-8-11-20-14-16-23(17-15-20)28(22-12-9-7-10-13-22)25(31)27-21(19-26)18-24(29)30/h7,9-10,12-17,21H,2-6,8,11,18-19,26H2,1H3,(H,27,31)(H,29,30)/t21-/m1/s1
InChIKeyVCHMPCCKVVZPDV-OAQYLSRUSA-N
XLogP5.24
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-dodecylphenyl)-1,1-diphenylurea
CID 14256057
1-(4-aminophenyl)-3-pentan-3-yl-1-phenylurea
CID 108888323
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
4-octadecyl-N,N-diphenylaniline
CID 162035815
heptylbenzene;3-methylbutanoic acid
CID 155109045
(3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid
CID 145473522
2-[N-(carboxymethyl)-4-decylanilino]acetic acid
CID 154356401
4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid
CID 163799275
3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid
CID 10125882
carbamoyl-(4-nonylphenyl)carbamic acid
CID 18988894
carbonic acid;pentylbenzene
CID 157127683

Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid?
The IUPAC name of (3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid (CID 89472592) is (3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for (3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid?
The canonical SMILES for (3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid is CCCCCCCCc1ccc(N(C(=O)N[C@@H](CN)CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of (3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid?
The InChIKey is VCHMPCCKVVZPDV-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-2-3-4-5-6-8-11-20-14-16-23(17-15-20)28(22-12-9-7-10-13-22)25(31)27-21(19-26)18-24(29)30/h7,9-10,12-17,21H,2-6,8,11,18-19,26H2,1H3,(H,27,31)(H,29,30)/t21-/m1/s1.
What are the key properties of (3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid?
(3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid has a molecular weight of 425.57 g/mol, XLogP of 5.24, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-3-[[(4-octylphenyl)-phenylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 89472592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).