(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid

C22H22N4O4S — CID 67372536

IUPAC(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid
SMILESNC(=O)Nc1sc(-c2cccc(CCN[C@H](C(=O)O)c3ccccc3)c2)cc1C(N)=O
InChIInChI=1S/C22H22N4O4S/c23-19(27)16-12-17(31-20(16)26-22(24)30)15-8-4-5-13(11-15)9-10-25-18(21(28)29)14-6-2-1-3-7-14/h1-8,11-12,18,25H,9-10H2,(H2,23,27)(H,28,29)(H3,24,26,30)/t18-/m0/s1
InChIKeyKCFYOYAOPNOQPB-SFHVURJKSA-N
MW438.51 g/mol
LogP2.96
Rot. Bonds9

About (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid

(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid (PubChem CID 67372536) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid
PubChem CID67372536
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid
SMILESNC(=O)Nc1sc(-c2cccc(CCN[C@H](C(=O)O)c3ccccc3)c2)cc1C(N)=O
InChIInChI=1S/C22H22N4O4S/c23-19(27)16-12-17(31-20(16)26-22(24)30)15-8-4-5-13(11-15)9-10-25-18(21(28)29)14-6-2-1-3-7-14/h1-8,11-12,18,25H,9-10H2,(H2,23,27)(H,28,29)(H3,24,26,30)/t18-/m0/s1
InChIKeyKCFYOYAOPNOQPB-SFHVURJKSA-N
XLogP2.96
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid (CID 67372536) is (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid is NC(=O)Nc1sc(-c2cccc(CCN[C@H](C(=O)O)c3ccccc3)c2)cc1C(N)=O.
What is the InChIKey of (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid?
The InChIKey is KCFYOYAOPNOQPB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N4O4S/c23-19(27)16-12-17(31-20(16)26-22(24)30)15-8-4-5-13(11-15)9-10-25-18(21(28)29)14-6-2-1-3-7-14/h1-8,11-12,18,25H,9-10H2,(H2,23,27)(H,28,29)(H3,24,26,30)/t18-/m0/s1.
What are the key properties of (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid?
(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid has a molecular weight of 438.51 g/mol, XLogP of 2.96, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid is sourced from PubChem (CID 67372536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).