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

C11H19N3O6 — CID 101198875

IUPAC(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C11H19N3O6/c1-5(2)9(11(19)20)14-7(15)4-13-10(18)6(12)3-8(16)17/h5-6,9H,3-4,12H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,9-/m0/s1
InChIKeyWSGVTKZFVJSJOG-RCOVLWMOSA-N
MW289.29 g/mol
LogP-1.87
Rot. Bonds8

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

(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 101198875) has the molecular formula C11H19N3O6 and a molecular weight of 289.29 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
PubChem CID101198875
Molecular FormulaC11H19N3O6
Molecular Weight289.29 g/mol
Exact Mass289.13
IUPAC Name(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C11H19N3O6/c1-5(2)9(11(19)20)14-7(15)4-13-10(18)6(12)3-8(16)17/h5-6,9H,3-4,12H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,9-/m0/s1
InChIKeyWSGVTKZFVJSJOG-RCOVLWMOSA-N
XLogP-1.87
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-1.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 101198875) is (2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CNC(=O)[C@@H](N)CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is WSGVTKZFVJSJOG-RCOVLWMOSA-N. The full InChI is InChI=1S/C11H19N3O6/c1-5(2)9(11(19)20)14-7(15)4-13-10(18)6(12)3-8(16)17/h5-6,9H,3-4,12H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,9-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 289.29 g/mol, XLogP of -1.87, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 101198875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).