(2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid

C9H18N2O4 — CID 107835948

IUPAC(2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid
SMILESCCC(C)[C@H](N)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-4-6(12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5?,6-,7-/m0/s1
InChIKeyMZAWOAHYSBSWRX-BYRXKDITSA-N
MW218.25 g/mol
LogP-1.08
Rot. Bonds6

About (2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid (PubChem CID 107835948) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid
PubChem CID107835948
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid
SMILESCCC(C)[C@H](N)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-4-6(12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5?,6-,7-/m0/s1
InChIKeyMZAWOAHYSBSWRX-BYRXKDITSA-N
XLogP-1.08
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[(2-amino-3-methylpentanoyl)amino]-2-hydroxybutanoic acid
CID 107836409
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylpropanoic acid
CID 62669365
(2S,3S)-2-amino-N-[(2R)-2-hydroxypropyl]-3-methylpentanamide
CID 93083392
(2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid
CID 107835890
2-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]butanoic acid
CID 65224036
(2S,3S)-2-amino-N-(2-hydroxy-3-methylbutyl)-3-methylpentanamide
CID 103950762
2-amino-3-methyl-N-(2-methylbutyl)pentanamide
CID 62693739
2-hydroxy-3-(2-methylbutanoylamino)propanoic acid
CID 66167020
(2S)-2-amino-N-(3-ethyl-2-hydroxypentyl)-3-methylpentanamide
CID 103833109
2-amino-N-(2,2-difluoroethyl)-3-methylpentanamide
CID 81489680
(2S)-2-amino-N-ethyl-3-methylpentanamide
CID 61172974
2-amino-N-(4-hydroxy-2-methylpentyl)-3-methylpentanamide;hydrochloride
CID 119799959

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid (CID 107835948) is (2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid is CCC(C)[C@H](N)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is MZAWOAHYSBSWRX-BYRXKDITSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-4-6(12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5?,6-,7-/m0/s1.
What are the key properties of (2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 218.25 g/mol, XLogP of -1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107835948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).