2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid

C19H30N2O6 — CID 21311205

IUPAC2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid
SMILESCC(C)CC(N)C(=O)O.C[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C13H17NO4.C6H13NO2/c1-9(12(15)16)14-11(13(17)18)8-7-10-5-3-2-4-6-10;1-4(2)3-5(7)6(8)9/h2-6,9,11,14H,7-8H2,1H3,(H,15,16)(H,17,18);4-5H,3,7H2,1-2H3,(H,8,9)/t9-,11+;/m1./s1
InChIKeyURDCUMNXFAPPEG-XQKZEKTMSA-N
MW382.46 g/mol
LogP1.58
Rot. Bonds10

About 2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid

2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid (PubChem CID 21311205) has the molecular formula C19H30N2O6 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid
PubChem CID21311205
Molecular FormulaC19H30N2O6
Molecular Weight382.46 g/mol
Exact Mass382.21
IUPAC Name2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid
SMILESCC(C)CC(N)C(=O)O.C[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C13H17NO4.C6H13NO2/c1-9(12(15)16)14-11(13(17)18)8-7-10-5-3-2-4-6-10;1-4(2)3-5(7)6(8)9/h2-6,9,11,14H,7-8H2,1H3,(H,15,16)(H,17,18);4-5H,3,7H2,1-2H3,(H,8,9)/t9-,11+;/m1./s1
InChIKeyURDCUMNXFAPPEG-XQKZEKTMSA-N
XLogP1.58
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 87484460
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 87484459
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid
CID 21277688
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2S)-4-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]pentanoic acid
CID 15172723
(2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid
CID 70255387
4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
CID 10390565
(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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid (CID 21311205) is 2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid is CC(C)CC(N)C(=O)O.C[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid?
The InChIKey is URDCUMNXFAPPEG-XQKZEKTMSA-N. The full InChI is InChI=1S/C13H17NO4.C6H13NO2/c1-9(12(15)16)14-11(13(17)18)8-7-10-5-3-2-4-6-10;1-4(2)3-5(7)6(8)9/h2-6,9,11,14H,7-8H2,1H3,(H,15,16)(H,17,18);4-5H,3,7H2,1-2H3,(H,8,9)/t9-,11+;/m1./s1.
What are the key properties of 2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid?
2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid has a molecular weight of 382.46 g/mol, XLogP of 1.58, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 21311205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).