(3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid

C22H21N3O5S — CID 66768650

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1cccc(NCc2cccs2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N3O5S/c26-21(27)11-18(14-6-7-19-20(9-14)30-13-29-19)25-22(28)24-16-4-1-3-15(10-16)23-12-17-5-2-8-31-17/h1-10,18,23H,11-13H2,(H,26,27)(H2,24,25,28)/t18-/m0/s1
InChIKeyVYBKJDKOONVIHC-SFHVURJKSA-N
MW439.49 g/mol
LogP4.43
Rot. Bonds8

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid (PubChem CID 66768650) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid
PubChem CID66768650
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1cccc(NCc2cccs2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21N3O5S/c26-21(27)11-18(14-6-7-19-20(9-14)30-13-29-19)25-22(28)24-16-4-1-3-15(10-16)23-12-17-5-2-8-31-17/h1-10,18,23H,11-13H2,(H,26,27)(H2,24,25,28)/t18-/m0/s1
InChIKeyVYBKJDKOONVIHC-SFHVURJKSA-N
XLogP4.43
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid
CID 162009220
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
N-[3-(thiophen-2-ylmethylamino)phenyl]propanamide
CID 28661932
3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane
CID 169232165
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
CID 45153916
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 97042822
N-[3-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetamide
CID 43088004
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
CID 66768722
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid
CID 142653177
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea
CID 46286242
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286241

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid (CID 66768650) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid is O=C(O)C[C@H](NC(=O)Nc1cccc(NCc2cccs2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid?
The InChIKey is VYBKJDKOONVIHC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N3O5S/c26-21(27)11-18(14-6-7-19-20(9-14)30-13-29-19)25-22(28)24-16-4-1-3-15(10-16)23-12-17-5-2-8-31-17/h1-10,18,23H,11-13H2,(H,26,27)(H2,24,25,28)/t18-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid has a molecular weight of 439.49 g/mol, XLogP of 4.43, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 66768650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).