(2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid

C11H20N2O5 — CID 22885096

IUPAC(2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t6-,7-,9-/m0/s1
InChIKeySNCKGJWJABDZHI-ZKWXMUAHSA-N
MW260.29 g/mol
LogP-0.21
Rot. Bonds8

About (2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 22885096) has the molecular formula C11H20N2O5 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid
PubChem CID22885096
Molecular FormulaC11H20N2O5
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name(2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t6-,7-,9-/m0/s1
InChIKeySNCKGJWJABDZHI-ZKWXMUAHSA-N
XLogP-0.21
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid (CID 22885096) is (2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is SNCKGJWJABDZHI-ZKWXMUAHSA-N. The full InChI is InChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t6-,7-,9-/m0/s1.
What are the key properties of (2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 260.29 g/mol, XLogP of -0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 22885096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).