(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid

C9H16N2O5 — CID 102063595

IUPAC(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-6(12)3-5(10)8(13)14/h4-5,7H,3,10H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1
InChIKeyJMUSJEASGJRVEU-FSPLSTOPSA-N
MW232.24 g/mol
LogP-0.99
Rot. Bonds6

About (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 102063595) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid
PubChem CID102063595
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-6(12)3-5(10)8(13)14/h4-5,7H,3,10H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1
InChIKeyJMUSJEASGJRVEU-FSPLSTOPSA-N
XLogP-0.99
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid (CID 102063595) is (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is JMUSJEASGJRVEU-FSPLSTOPSA-N. The full InChI is InChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-6(12)3-5(10)8(13)14/h4-5,7H,3,10H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 232.24 g/mol, XLogP of -0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 102063595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).