(2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid

C14H22N2O4 — CID 70255387

IUPAC(2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid
SMILESCC(C)C[C@H](N)C(=O)O.O=C(O)NCc1ccccc1
InChIInChI=1S/C8H9NO2.C6H13NO2/c10-8(11)9-6-7-4-2-1-3-5-7;1-4(2)3-5(7)6(8)9/h1-5,9H,6H2,(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9)/t;5-/m.0/s1
InChIKeyDJHSYKYKMMKCKK-ZSCHJXSPSA-N
MW282.34 g/mol
LogP1.90
Rot. Bonds5

About (2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid

(2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid (PubChem CID 70255387) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid
PubChem CID70255387
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid
SMILESCC(C)C[C@H](N)C(=O)O.O=C(O)NCc1ccccc1
InChIInChI=1S/C8H9NO2.C6H13NO2/c10-8(11)9-6-7-4-2-1-3-5-7;1-4(2)3-5(7)6(8)9/h1-5,9H,6H2,(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9)/t;5-/m.0/s1
InChIKeyDJHSYKYKMMKCKK-ZSCHJXSPSA-N
XLogP1.90
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 22323802
(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843
(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
CID 70097248
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
(2S)-2-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid;(2S)-2-amino-4-methylpentanoic acid
CID 67608123
2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)
CID 67055229
(2R)-2,5-diamino-6-(benzylamino)-6-oxohexanoic acid
CID 91436913
(2S)-N-benzyl-2-hydroxy-4-methylpentanamide
CID 10822877
(2S)-2-amino-4-methyl-N-[(4-phenylmethoxyphenyl)methyl]pentanamide;hydrochloride
CID 119712185
2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid
CID 21311205

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid?
The IUPAC name of (2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid (CID 70255387) is (2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid.
What is the SMILES notation for (2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid?
The canonical SMILES for (2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid is CC(C)C[C@H](N)C(=O)O.O=C(O)NCc1ccccc1.
What is the InChIKey of (2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid?
The InChIKey is DJHSYKYKMMKCKK-ZSCHJXSPSA-N. The full InChI is InChI=1S/C8H9NO2.C6H13NO2/c10-8(11)9-6-7-4-2-1-3-5-7;1-4(2)3-5(7)6(8)9/h1-5,9H,6H2,(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9)/t;5-/m.0/s1.
What are the key properties of (2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid?
(2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid has a molecular weight of 282.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid is sourced from PubChem (CID 70255387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).