(3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid

C20H28N2O5 — CID 87950501

IUPAC(3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid
SMILESCC(C)C(CC(=O)NCCCc1ccccc1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H28N2O5/c1-14(2)17(20(27)22-16(13-23)11-19(25)26)12-18(24)21-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,22,27)(H,25,26)/t16-,17?/m0/s1
InChIKeySXYYPOZRVFSDMZ-BHWOMJMDSA-N
MW376.45 g/mol
LogP1.56
Rot. Bonds12

About (3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid

(3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid (PubChem CID 87950501) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid
PubChem CID87950501
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid
SMILESCC(C)C(CC(=O)NCCCc1ccccc1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H28N2O5/c1-14(2)17(20(27)22-16(13-23)11-19(25)26)12-18(24)21-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,22,27)(H,25,26)/t16-,17?/m0/s1
InChIKeySXYYPOZRVFSDMZ-BHWOMJMDSA-N
XLogP1.56
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid with MolForge

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Related Compounds

4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid
CID 54566555
3-[[4-(ethylamino)-4-oxo-2-propan-2-ylbutanoyl]amino]-4-oxobutanoic acid;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
CID 87950708
3-(ethylamino)-N-(3-phenylpropyl)butanamide
CID 62839193
4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid
CID 54020610
5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid
CID 54398238
[(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid
CID 70494365
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
N-(3-phenylpropyl)-2-sulfanylpropanamide
CID 107023594
N'-(3-methylbutyl)-N-(3-phenylpropyl)propanediamide
CID 108951176
(2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid
CID 67284376
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid (CID 87950501) is (3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid is CC(C)C(CC(=O)NCCCc1ccccc1)C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid?
The InChIKey is SXYYPOZRVFSDMZ-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-14(2)17(20(27)22-16(13-23)11-19(25)26)12-18(24)21-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,22,27)(H,25,26)/t16-,17?/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid?
(3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid has a molecular weight of 376.45 g/mol, XLogP of 1.56, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid is sourced from PubChem (CID 87950501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).