2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid

C11H17N3O3S — CID 129010832

IUPAC2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC[C@@H](C)[C@H](N)C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H17N3O3S/c1-3-6(2)9(12)10(17)14-11-13-7(5-18-11)4-8(15)16/h5-6,9H,3-4,12H2,1-2H3,(H,15,16)(H,13,14,17)/t6-,9+/m1/s1
InChIKeyBFFYLGVUBAKCCK-MUWHJKNJSA-N
MW271.34 g/mol
LogP1.08
Rot. Bonds6

About 2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 129010832) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID129010832
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC[C@@H](C)[C@H](N)C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H17N3O3S/c1-3-6(2)9(12)10(17)14-11-13-7(5-18-11)4-8(15)16/h5-6,9H,3-4,12H2,1-2H3,(H,15,16)(H,13,14,17)/t6-,9+/m1/s1
InChIKeyBFFYLGVUBAKCCK-MUWHJKNJSA-N
XLogP1.08
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 129010832) is 2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid is CC[C@@H](C)[C@H](N)C(=O)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BFFYLGVUBAKCCK-MUWHJKNJSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-3-6(2)9(12)10(17)14-11-13-7(5-18-11)4-8(15)16/h5-6,9H,3-4,12H2,1-2H3,(H,15,16)(H,13,14,17)/t6-,9+/m1/s1.
What are the key properties of 2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 271.34 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 129010832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).