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

C10H18N2O5 — CID 7016063

IUPAC(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-8(13)4-6(11)9(14)15/h5-7H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1
InChIKeyIYJILWQAFPUBHP-BQBZGAKWSA-N
MW246.26 g/mol
LogP-0.60
Rot. Bonds7

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

(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 7016063) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-4-methylpentanoic acid
PubChem CID7016063
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-8(13)4-6(11)9(14)15/h5-7H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1
InChIKeyIYJILWQAFPUBHP-BQBZGAKWSA-N
XLogP-0.60
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.60
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]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-4-methylpentanoic acid (CID 7016063) is (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-4-methylpentanoic acid is CC(C)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]-4-methylpentanoic acid?
The InChIKey is IYJILWQAFPUBHP-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-8(13)4-6(11)9(14)15/h5-7H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 246.26 g/mol, XLogP of -0.60, 7 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]-4-methylpentanoic acid is sourced from PubChem (CID 7016063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).