2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid

C20H25N3O7S — CID 3801911

IUPAC2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESNC(=O)C(Cc1ccccc1)NC(=O)C1=CC(NC(=O)CSCC(=O)O)C(O)C(O)C1
InChIInChI=1S/C20H25N3O7S/c21-19(29)14(6-11-4-2-1-3-5-11)23-20(30)12-7-13(18(28)15(24)8-12)22-16(25)9-31-10-17(26)27/h1-5,7,13-15,18,24,28H,6,8-10H2,(H2,21,29)(H,22,25)(H,23,30)(H,26,27)
InChIKeyGNUAJIYDHRSXQE-UHFFFAOYSA-N
MW451.50 g/mol
LogP-1.45
Rot. Bonds10

About 2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 3801911) has the molecular formula C20H25N3O7S and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID3801911
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Name2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESNC(=O)C(Cc1ccccc1)NC(=O)C1=CC(NC(=O)CSCC(=O)O)C(O)C(O)C1
InChIInChI=1S/C20H25N3O7S/c21-19(29)14(6-11-4-2-1-3-5-11)23-20(30)12-7-13(18(28)15(24)8-12)22-16(25)9-31-10-17(26)27/h1-5,7,13-15,18,24,28H,6,8-10H2,(H2,21,29)(H,22,25)(H,23,30)(H,26,27)
InChIKeyGNUAJIYDHRSXQE-UHFFFAOYSA-N
XLogP-1.45
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 5-1.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid with MolForge

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Related Compounds

2-[1-[2-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 7050120
N-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]piperidine-4-carboxamide
CID 3685127
[(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium
CID 11866304
(3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
CID 163024520
N-[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]pyrazine-2-carboxamide
CID 7050112
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide
CID 11865671
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]furan-2-carboxamide
CID 7050082
N-(1-amino-1-oxopropan-2-yl)-3-(3-aminopropanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
CID 3284608
5-amino-4-[[3-[(3-chloro-4-fluorobenzoyl)amino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-5-oxopentanoic acid
CID 3800405
(3R,4R,5R)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-4,5-dihydroxy-3-[[2-(methylamino)acetyl]amino]cyclohexene-1-carboxamide
CID 11882007
[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-2,5-dihydropyrrol-1-yl] thiohypoiodite
CID 156831146
(3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide
CID 162813827

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 3801911) is 2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid is NC(=O)C(Cc1ccccc1)NC(=O)C1=CC(NC(=O)CSCC(=O)O)C(O)C(O)C1.
What is the InChIKey of 2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is GNUAJIYDHRSXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7S/c21-19(29)14(6-11-4-2-1-3-5-11)23-20(30)12-7-13(18(28)15(24)8-12)22-16(25)9-31-10-17(26)27/h1-5,7,13-15,18,24,28H,6,8-10H2,(H2,21,29)(H,22,25)(H,23,30)(H,26,27).
What are the key properties of 2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 451.50 g/mol, XLogP of -1.45, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 3801911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).