(2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid

C9H17NO4 — CID 146171344

IUPAC(2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(C)C(=O)O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14)/t5-,6?,7-/m0/s1
InChIKeySGRBVWIYXFFROW-LOJRBXKRSA-N
MW203.24 g/mol
LogP0.55
Rot. Bonds6

About (2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid

(2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid (PubChem CID 146171344) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid
PubChem CID146171344
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(C)C(=O)O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14)/t5-,6?,7-/m0/s1
InChIKeySGRBVWIYXFFROW-LOJRBXKRSA-N
XLogP0.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid (CID 146171344) is (2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(C)C(=O)O)C(=O)O.
What is the InChIKey of (2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid?
The InChIKey is SGRBVWIYXFFROW-LOJRBXKRSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14)/t5-,6?,7-/m0/s1.
What are the key properties of (2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid?
(2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-carboxyethylamino)-3-methylpentanoic acid is sourced from PubChem (CID 146171344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).