(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid

C24H29N3O7S — CID 57282146

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid
SMILESCOC(=O)NCCC[C@@H](CSc1ccccc1)NC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H29N3O7S/c1-32-24(31)25-11-5-6-17(14-35-18-7-3-2-4-8-18)26-23(30)27-19(13-22(28)29)16-9-10-20-21(12-16)34-15-33-20/h2-4,7-10,12,17,19H,5-6,11,13-15H2,1H3,(H,25,31)(H,28,29)(H2,26,27,30)/t17-,19-/m0/s1
InChIKeySLRIOWOGOZXBHA-HKUYNNGSSA-N
MW503.58 g/mol
LogP3.53
Rot. Bonds12

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid (PubChem CID 57282146) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid
PubChem CID57282146
Molecular FormulaC24H29N3O7S
Molecular Weight503.58 g/mol
Exact Mass503.17
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid
SMILESCOC(=O)NCCC[C@@H](CSc1ccccc1)NC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H29N3O7S/c1-32-24(31)25-11-5-6-17(14-35-18-7-3-2-4-8-18)26-23(30)27-19(13-22(28)29)16-9-10-20-21(12-16)34-15-33-20/h2-4,7-10,12,17,19H,5-6,11,13-15H2,1H3,(H,25,31)(H,28,29)(H2,26,27,30)/t17-,19-/m0/s1
InChIKeySLRIOWOGOZXBHA-HKUYNNGSSA-N
XLogP3.53
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 68526398
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[methyl-[(2S)-4-methylsulfanyl-1-phenylsulfanylbutan-2-yl]carbamoyl]amino]propanoic acid
CID 56992448
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid
CID 57321045
3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid
CID 118113417
methyl N-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]carbamate
CID 16758971
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid;[(2S)-2-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]carbamoylamino]hexyl] N,N-bis[(4-methoxyphenyl)methyl]carbamate
CID 134562041
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]propanoic acid
CID 68526424
(3R)-3-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010068
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
methyl 3-(1,3-benzodioxol-5-yl)-3-(tert-butylcarbamoylamino)propanoate
CID 3661414
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide
CID 46286318

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid (CID 57282146) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid is COC(=O)NCCC[C@@H](CSc1ccccc1)NC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid?
The InChIKey is SLRIOWOGOZXBHA-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-32-24(31)25-11-5-6-17(14-35-18-7-3-2-4-8-18)26-23(30)27-19(13-22(28)29)16-9-10-20-21(12-16)34-15-33-20/h2-4,7-10,12,17,19H,5-6,11,13-15H2,1H3,(H,25,31)(H,28,29)(H2,26,27,30)/t17-,19-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid has a molecular weight of 503.58 g/mol, XLogP of 3.53, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-5-(methoxycarbonylamino)-1-phenylsulfanylpentan-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 57282146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).