2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid

C18H28N2O4 — CID 90655730

IUPAC2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid
SMILESCCCCCCC(NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H28N2O4/c1-2-3-4-8-11-15(18(23)24)20-17(22)16(21)14(19)12-13-9-6-5-7-10-13/h5-7,9-10,14-16,21H,2-4,8,11-12,19H2,1H3,(H,20,22)(H,23,24)/t14-,15?,16+/m1/s1
InChIKeyQAHVMHDNURLFLM-TUOGLVOQSA-N
MW336.43 g/mol
LogP1.46
Rot. Bonds11

About 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid

2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid (PubChem CID 90655730) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid
PubChem CID90655730
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid
SMILESCCCCCCC(NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H28N2O4/c1-2-3-4-8-11-15(18(23)24)20-17(22)16(21)14(19)12-13-9-6-5-7-10-13/h5-7,9-10,14-16,21H,2-4,8,11-12,19H2,1H3,(H,20,22)(H,23,24)/t14-,15?,16+/m1/s1
InChIKeyQAHVMHDNURLFLM-TUOGLVOQSA-N
XLogP1.46
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.46
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

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
(2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-phenylpropanoic acid
CID 54366520
(2S)-2-[[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;molecular hydrogen
CID 159435326
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid
CID 176511213
ethyl (2S)-2-[[(3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]propanoate;hydrochloride
CID 20660285
(2S,3R)-2-amino-1-phenyloctadecan-3-ol
CID 118735812
(2R)-2-amino-N-octan-2-yl-3-phenylpropanamide
CID 78985477
2-amino-N-octan-2-yl-3-phenylpropanamide
CID 43711429
(2R)-2-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 103869019
2-(benzylamino)nonanoic acid
CID 54889620
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid?
The IUPAC name of 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid (CID 90655730) is 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid.
What is the SMILES notation for 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid?
The canonical SMILES for 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid is CCCCCCC(NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid?
The InChIKey is QAHVMHDNURLFLM-TUOGLVOQSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-2-3-4-8-11-15(18(23)24)20-17(22)16(21)14(19)12-13-9-6-5-7-10-13/h5-7,9-10,14-16,21H,2-4,8,11-12,19H2,1H3,(H,20,22)(H,23,24)/t14-,15?,16+/m1/s1.
What are the key properties of 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid?
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid has a molecular weight of 336.43 g/mol, XLogP of 1.46, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid is sourced from PubChem (CID 90655730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).