(2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid

C18H27N3O4 — CID 125473377

IUPAC(2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid
SMILESCC(C)C[C@@H](C(N)=O)N(C(=O)[C@@H](C)N[C@@H](C)C(=O)O)c1ccccc1
InChIInChI=1S/C18H27N3O4/c1-11(2)10-15(16(19)22)21(14-8-6-5-7-9-14)17(23)12(3)20-13(4)18(24)25/h5-9,11-13,15,20H,10H2,1-4H3,(H2,19,22)(H,24,25)/t12-,13+,15+/m1/s1
InChIKeyDKJVYKIJOONBLE-IPYPFGDCSA-N
MW349.43 g/mol
LogP1.37
Rot. Bonds9

About (2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid

(2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid (PubChem CID 125473377) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid
PubChem CID125473377
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid
SMILESCC(C)C[C@@H](C(N)=O)N(C(=O)[C@@H](C)N[C@@H](C)C(=O)O)c1ccccc1
InChIInChI=1S/C18H27N3O4/c1-11(2)10-15(16(19)22)21(14-8-6-5-7-9-14)17(23)12(3)20-13(4)18(24)25/h5-9,11-13,15,20H,10H2,1-4H3,(H2,19,22)(H,24,25)/t12-,13+,15+/m1/s1
InChIKeyDKJVYKIJOONBLE-IPYPFGDCSA-N
XLogP1.37
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide
CID 118906998
(2S)-2-(N-carbamoylanilino)propanoic acid
CID 54468578
N-(1-amino-4-methyl-1-oxopentan-2-yl)-N-methyl-2-phenylbenzamide
CID 68728016
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methyl-2-phenylbenzamide
CID 68728242
N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methyl-2-phenylbenzamide
CID 68726081
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)-N-hydroxycarbamate
CID 174607780
(2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
CID 67649110
(2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid
CID 25232805
2-(1-phenylethylamino)propanoic acid;hydrochloride
CID 75479950
(2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid
CID 10953819
N-[(2S)-1-amino-1-oxopropan-2-yl]benzamide
CID 12859609
4-amino-2-(N-methylanilino)-4-oxobutanoic acid
CID 175035454

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid (CID 125473377) is (2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid is CC(C)C[C@@H](C(N)=O)N(C(=O)[C@@H](C)N[C@@H](C)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid?
The InChIKey is DKJVYKIJOONBLE-IPYPFGDCSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-11(2)10-15(16(19)22)21(14-8-6-5-7-9-14)17(23)12(3)20-13(4)18(24)25/h5-9,11-13,15,20H,10H2,1-4H3,(H2,19,22)(H,24,25)/t12-,13+,15+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid?
(2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid has a molecular weight of 349.43 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-(N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]anilino)-1-oxopropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 125473377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).