ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate

C25H40N2O6S — CID 89020309

IUPACethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate
SMILESCCOC(=O)[C@H](COCc1ccccc1)NC(=O)C(CC)(CC)NC(O)[C@@H](SC(C)=O)C(C)C
InChIInChI=1S/C25H40N2O6S/c1-7-25(8-2,27-22(29)21(17(4)5)34-18(6)28)24(31)26-20(23(30)33-9-3)16-32-15-19-13-11-10-12-14-19/h10-14,17,20-22,27,29H,7-9,15-16H2,1-6H3,(H,26,31)/t20-,21-,22?/m0/s1
InChIKeySXCWQZQKJKCHLB-LGTSYYJHSA-N
MW496.67 g/mol
LogP3.02
Rot. Bonds15

About ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate

ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate (PubChem CID 89020309) has the molecular formula C25H40N2O6S and a molecular weight of 496.67 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate
PubChem CID89020309
Molecular FormulaC25H40N2O6S
Molecular Weight496.67 g/mol
Exact Mass496.26
IUPAC Nameethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate
SMILESCCOC(=O)[C@H](COCc1ccccc1)NC(=O)C(CC)(CC)NC(O)[C@@H](SC(C)=O)C(C)C
InChIInChI=1S/C25H40N2O6S/c1-7-25(8-2,27-22(29)21(17(4)5)34-18(6)28)24(31)26-20(23(30)33-9-3)16-32-15-19-13-11-10-12-14-19/h10-14,17,20-22,27,29H,7-9,15-16H2,1-6H3,(H,26,31)/t20-,21-,22?/m0/s1
InChIKeySXCWQZQKJKCHLB-LGTSYYJHSA-N
XLogP3.02
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate
CID 23519207
[2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate
CID 22253093
ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate
CID 10140880
ethyl 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-[(3-fluorophenyl)methoxy]propanoate
CID 23519203
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
ethyl (2R,3R)-3-hydroxy-2-phenyl-4-phenylmethoxybutanoate
CID 100958275
ethyl (2S,3S)-3-hydroxy-2-phenyl-4-phenylmethoxybutanoate
CID 100958276
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898
ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
CID 11099256
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid
CID 15922425

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate?
The IUPAC name of ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate (CID 89020309) is ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate?
The canonical SMILES for ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate is CCOC(=O)[C@H](COCc1ccccc1)NC(=O)C(CC)(CC)NC(O)[C@@H](SC(C)=O)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate?
The InChIKey is SXCWQZQKJKCHLB-LGTSYYJHSA-N. The full InChI is InChI=1S/C25H40N2O6S/c1-7-25(8-2,27-22(29)21(17(4)5)34-18(6)28)24(31)26-20(23(30)33-9-3)16-32-15-19-13-11-10-12-14-19/h10-14,17,20-22,27,29H,7-9,15-16H2,1-6H3,(H,26,31)/t20-,21-,22?/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate?
ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate has a molecular weight of 496.67 g/mol, XLogP of 3.02, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 89020309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).