(2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid

C19H28N2O5 — CID 70087530

IUPAC(2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(CCCNC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C19H28N2O5/c1-14(2)13-16(18(23)24)21(19(25)26)12-6-11-20-17(22)10-9-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,22)(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyJOWJDAINKJKIAY-INIZCTEOSA-N
MW364.44 g/mol
LogP2.60
Rot. Bonds11

About (2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid

(2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid (PubChem CID 70087530) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is (2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid
PubChem CID70087530
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name(2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(CCCNC(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C19H28N2O5/c1-14(2)13-16(18(23)24)21(19(25)26)12-6-11-20-17(22)10-9-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,22)(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyJOWJDAINKJKIAY-INIZCTEOSA-N
XLogP2.60
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.60
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

(2S)-2-[carboxy-[2-[(2,2-diphenylacetyl)amino]ethyl]amino]-4-methylpentanoic acid
CID 70084837
N-[2-[acetyl(2-methylpropyl)amino]ethyl]-3-phenylpropanamide
CID 113052541
3-[benzyl(methyl)amino]-N-(3-phenylpropyl)propanamide
CID 109020589
(2S)-2-[butanoyl-[deuterio(3-phenylpropanoyl)amino]amino]-4-methylpentanoic acid
CID 156688697
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
N-[3-(dimethylamino)propyl]-3-(2-phenylethylamino)propanamide
CID 109016887
(2R)-N-(2-methylpropyl)-2-[2-phenylethyl(3-phenylpropanoyl)amino]butanamide
CID 100509553
N-(2-methylpropyl)-2-[2-phenylethyl(3-phenylpropanoyl)amino]butanamide
CID 132704439
(2S)-2-[[(2S)-2-amino-6-(3-phenylpropanoylamino)hexanoyl]amino]propanoic acid
CID 11233376
(2R)-4-methyl-2-[phenylmethoxycarbonyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]pentanoic acid
CID 11744070
N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876
3-[methylsulfonyl(propan-2-yl)amino]-N-(2-phenylethyl)propanamide
CID 113136085

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid (CID 70087530) is (2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(CCCNC(=O)CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid?
The InChIKey is JOWJDAINKJKIAY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-14(2)13-16(18(23)24)21(19(25)26)12-6-11-20-17(22)10-9-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,22)(H,23,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid?
(2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid has a molecular weight of 364.44 g/mol, XLogP of 2.60, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[carboxy-[3-(3-phenylpropanoylamino)propyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70087530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).