(2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid

C16H24N2O3 — CID 122038999

IUPAC(2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid
SMILESCC(CC(=O)Nc1ccc(C(C)C)cc1)N[C@@H](C)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-10(2)13-5-7-14(8-6-13)18-15(19)9-11(3)17-12(4)16(20)21/h5-8,10-12,17H,9H2,1-4H3,(H,18,19)(H,20,21)/t11?,12-/m0/s1
InChIKeyBCIWBDSJNUTRRK-KIYNQFGBSA-N
MW292.38 g/mol
LogP2.59
Rot. Bonds7

About (2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid

(2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid (PubChem CID 122038999) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid
PubChem CID122038999
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid
SMILESCC(CC(=O)Nc1ccc(C(C)C)cc1)N[C@@H](C)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-10(2)13-5-7-14(8-6-13)18-15(19)9-11(3)17-12(4)16(20)21/h5-8,10-12,17H,9H2,1-4H3,(H,18,19)(H,20,21)/t11?,12-/m0/s1
InChIKeyBCIWBDSJNUTRRK-KIYNQFGBSA-N
XLogP2.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-anilino-4-oxobutan-2-yl)amino]propanoic acid
CID 114244259
(2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid
CID 122038165
2-iodo-N-(4-propan-2-ylphenyl)acetamide
CID 60723215
(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 7590951
3-cyano-N-(4-propan-2-ylphenyl)butanamide
CID 82115706
(2S)-2-(4-propan-2-ylanilino)propanoic acid
CID 40788300
N-[4-(3-methylbutanoylamino)phenyl]-4-propan-2-ylbenzamide
CID 17194143
2-(4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 39448754
3-amino-3-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 64683934
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
2-(methylamino)-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
CID 119672801
(3R)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-N'-(4-propan-2-ylphenyl)pentanediamide
CID 7324001

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid (CID 122038999) is (2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid is CC(CC(=O)Nc1ccc(C(C)C)cc1)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid?
The InChIKey is BCIWBDSJNUTRRK-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(2)13-5-7-14(8-6-13)18-15(19)9-11(3)17-12(4)16(20)21/h5-8,10-12,17H,9H2,1-4H3,(H,18,19)(H,20,21)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid?
(2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-yl]amino]propanoic acid is sourced from PubChem (CID 122038999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).