2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid

C20H31N3O4 — CID 10249027

IUPAC2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(C)C(=O)O)C(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C20H31N3O4/c1-12(2)11-16(18(24)22-15-9-7-6-8-10-15)23-19(25)17(13(3)4)21-14(5)20(26)27/h6-10,12-14,16-17,21H,11H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t14?,16-,17-/m0/s1
InChIKeyUNVGHPDCFRMNMR-HGVHAKBWSA-N
MW377.49 g/mol
LogP2.24
Rot. Bonds10

About 2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid

2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid (PubChem CID 10249027) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid
PubChem CID10249027
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(C)C(=O)O)C(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C20H31N3O4/c1-12(2)11-16(18(24)22-15-9-7-6-8-10-15)23-19(25)17(13(3)4)21-14(5)20(26)27/h6-10,12-14,16-17,21H,11H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t14?,16-,17-/m0/s1
InChIKeyUNVGHPDCFRMNMR-HGVHAKBWSA-N
XLogP2.24
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid
CID 10251617
(2R)-2-[[(2R)-2-[(3-amino-3-oxopropyl)amino]-3-methylbutanoyl]amino]-4-methyl-N-phenylpentanamide
CID 129407669
2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]propanoic acid
CID 10366251
(2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
CID 10048889
4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
CID 10390565
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
2-[(2-amino-2-methylpropanoyl)amino]-4-methyl-N-phenylpentanamide
CID 67891223
N-[(2R)-1-anilino-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 40701331
(4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 10411698
(2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
CID 10436564
(2S)-2-(carbamoylamino)-4-methyl-N-(4-phenoxyphenyl)pentanamide
CID 7824756
anilino (2R)-2-[[(2R)-2-(2-hydroxyethylamino)-3-methylbutanoyl]amino]-4-methylpentanoate
CID 133120887

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid?
The IUPAC name of 2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid (CID 10249027) is 2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(C)C(=O)O)C(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid?
The InChIKey is UNVGHPDCFRMNMR-HGVHAKBWSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-12(2)11-16(18(24)22-15-9-7-6-8-10-15)23-19(25)17(13(3)4)21-14(5)20(26)27/h6-10,12-14,16-17,21H,11H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t14?,16-,17-/m0/s1.
What are the key properties of 2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid?
2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid has a molecular weight of 377.49 g/mol, XLogP of 2.24, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid is sourced from PubChem (CID 10249027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).