(2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid

C16H18N2O4S — CID 99851791

IUPAC(2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCc1nc(-c2cc(C(=O)N(C[C@H](C)C(=O)O)C3CC3)co2)cs1
InChIInChI=1S/C16H18N2O4S/c1-9(16(20)21)6-18(12-3-4-12)15(19)11-5-14(22-7-11)13-8-23-10(2)17-13/h5,7-9,12H,3-4,6H2,1-2H3,(H,20,21)/t9-/m0/s1
InChIKeyNHGGRLGAQFMPNF-VIFPVBQESA-N
MW334.40 g/mol
LogP3.04
Rot. Bonds6

About (2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid

(2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 99851791) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid
PubChem CID99851791
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCc1nc(-c2cc(C(=O)N(C[C@H](C)C(=O)O)C3CC3)co2)cs1
InChIInChI=1S/C16H18N2O4S/c1-9(16(20)21)6-18(12-3-4-12)15(19)11-5-14(22-7-11)13-8-23-10(2)17-13/h5,7-9,12H,3-4,6H2,1-2H3,(H,20,21)/t9-/m0/s1
InChIKeyNHGGRLGAQFMPNF-VIFPVBQESA-N
XLogP3.04
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid (CID 99851791) is (2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid is Cc1nc(-c2cc(C(=O)N(C[C@H](C)C(=O)O)C3CC3)co2)cs1.
What is the InChIKey of (2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is NHGGRLGAQFMPNF-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-9(16(20)21)6-18(12-3-4-12)15(19)11-5-14(22-7-11)13-8-23-10(2)17-13/h5,7-9,12H,3-4,6H2,1-2H3,(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid?
(2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 334.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 99851791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).