(2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid

C9H17NO5 — CID 91147914

IUPAC(2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCC(O)C(=O)O)C(=O)O
InChIInChI=1S/C9H17NO5/c1-5(2)3-6(8(12)13)10-4-7(11)9(14)15/h5-7,10-11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6-,7?/m0/s1
InChIKeyFMYVREKKIMMVSE-PKPIPKONSA-N
MW219.24 g/mol
LogP-0.48
Rot. Bonds7

About (2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid

(2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid (PubChem CID 91147914) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid
PubChem CID91147914
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name(2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCC(O)C(=O)O)C(=O)O
InChIInChI=1S/C9H17NO5/c1-5(2)3-6(8(12)13)10-4-7(11)9(14)15/h5-7,10-11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6-,7?/m0/s1
InChIKeyFMYVREKKIMMVSE-PKPIPKONSA-N
XLogP-0.48
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid
CID 122037109
4-methyl-2-(2-methylbutylamino)pentanoic acid
CID 23297604
2-[(2-carboxy-2-hydroxyethyl)amino]butanedioic acid
CID 86177023
(2S)-2-(carboxymethylamino)-4-methylpentanoic acid
CID 15691184
Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)
CID 156593906
(2R)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propyl]amino]-4-methylpentanoic acid
CID 57107214
4-methyl-2-[(2-methyl-3-phenylpropyl)amino]pentanoic acid
CID 122044135
2-hydroxy-3-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]propanoic acid
CID 66164909
2-[[2-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70085119
(2S)-2-(2-methylpropylamino)butanoic acid
CID 149001158
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
3-hydroxy-2-(2-methylpropylamino)propanoic acid
CID 83635492

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid (CID 91147914) is (2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NCC(O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid?
The InChIKey is FMYVREKKIMMVSE-PKPIPKONSA-N. The full InChI is InChI=1S/C9H17NO5/c1-5(2)3-6(8(12)13)10-4-7(11)9(14)15/h5-7,10-11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6-,7?/m0/s1.
What are the key properties of (2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid?
(2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid has a molecular weight of 219.24 g/mol, XLogP of -0.48, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-carboxy-2-hydroxyethyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 91147914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).