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

C22H22N4O4S — CID 59273159

IUPAC(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid
SMILESNC(=O)Nc1sc(-c2ccc(CN[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1C(N)=O
InChIInChI=1S/C22H22N4O4S/c23-19(27)16-11-18(31-20(16)26-22(24)30)15-8-6-14(7-9-15)12-25-17(21(28)29)10-13-4-2-1-3-5-13/h1-9,11,17,25H,10,12H2,(H2,23,27)(H,28,29)(H3,24,26,30)/t17-/m0/s1
InChIKeyPAXDNKKHVAODJJ-KRWDZBQOSA-N
MW438.51 g/mol
LogP2.79
Rot. Bonds9

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

(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid (PubChem CID 59273159) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid
PubChem CID59273159
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid
SMILESNC(=O)Nc1sc(-c2ccc(CN[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1C(N)=O
InChIInChI=1S/C22H22N4O4S/c23-19(27)16-11-18(31-20(16)26-22(24)30)15-8-6-14(7-9-15)12-25-17(21(28)29)10-13-4-2-1-3-5-13/h1-9,11,17,25H,10,12H2,(H2,23,27)(H,28,29)(H3,24,26,30)/t17-/m0/s1
InChIKeyPAXDNKKHVAODJJ-KRWDZBQOSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(carbamoylamino)-5-[4-(methylaminomethyl)phenyl]thiophene-3-carboxamide
CID 44560752
2-(carbamoylamino)-5-[4-[(2R)-4-(hydroxyamino)-2-phenylbutyl]phenyl]thiophene-3-carboxamide
CID 174577956
2-(carbamoylamino)-5-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]thiophene-3-carboxamide
CID 68711421
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-[2-[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]ethylamino]-2-phenylacetic acid
CID 67372536
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
5-phenyl-2-[(2-sulfanylacetyl)amino]thiophene-3-carboxamide
CID 87897926
cyclopentyl (2S)-2-[[3-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-4-methylpentanoate
CID 24946973
2-[[4-[1-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethyl]phenyl]methylamino]-4-methylpentanoic acid
CID 66770270
(2S)-2-(benzylamino)-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 67590007
2-(carbamoylamino)-5-naphthalen-1-ylthiophene-3-carboxamide
CID 67119830
2-[(4-methylphenyl)carbamoylamino]-5-phenylthiophene-3-carboxamide
CID 118729460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid (CID 59273159) is (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid is NC(=O)Nc1sc(-c2ccc(CN[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1C(N)=O.
What is the InChIKey of (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid?
The InChIKey is PAXDNKKHVAODJJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N4O4S/c23-19(27)16-11-18(31-20(16)26-22(24)30)15-8-6-14(7-9-15)12-25-17(21(28)29)10-13-4-2-1-3-5-13/h1-9,11,17,25H,10,12H2,(H2,23,27)(H,28,29)(H3,24,26,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid?
(2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid has a molecular weight of 438.51 g/mol, XLogP of 2.79, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]phenyl]methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 59273159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).