(2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid

C11H21NO4 — CID 91327049

IUPAC(2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCC(C)CC(=O)O)C(=O)O
InChIInChI=1S/C11H21NO4/c1-7(2)4-9(11(15)16)12-6-8(3)5-10(13)14/h7-9,12H,4-6H2,1-3H3,(H,13,14)(H,15,16)/t8?,9-/m0/s1
InChIKeyDSVCYAXMUXPZAL-GKAPJAKFSA-N
MW231.29 g/mol
LogP1.19
Rot. Bonds8

About (2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid

(2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid (PubChem CID 91327049) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid
PubChem CID91327049
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCC(C)CC(=O)O)C(=O)O
InChIInChI=1S/C11H21NO4/c1-7(2)4-9(11(15)16)12-6-8(3)5-10(13)14/h7-9,12H,4-6H2,1-3H3,(H,13,14)(H,15,16)/t8?,9-/m0/s1
InChIKeyDSVCYAXMUXPZAL-GKAPJAKFSA-N
XLogP1.19
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid (CID 91327049) is (2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NCC(C)CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid?
The InChIKey is DSVCYAXMUXPZAL-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(2)4-9(11(15)16)12-6-8(3)5-10(13)14/h7-9,12H,4-6H2,1-3H3,(H,13,14)(H,15,16)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid?
(2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid has a molecular weight of 231.29 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-carboxy-2-methylpropyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 91327049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).