ethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate

C29H38N2O6S — CID 11103527

IUPACethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate
SMILESCCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H38N2O6S/c1-4-36-27(33)15-16-38-20-26(32)24(18-22-11-7-5-8-12-22)30-28(34)25(17-21(2)3)31-29(35)37-19-23-13-9-6-10-14-23/h5-14,21,24-25H,4,15-20H2,1-3H3,(H,30,34)(H,31,35)/t24-,25-/m0/s1
InChIKeyMXWDMEMBQABHHQ-DQEYMECFSA-N
MW542.70 g/mol
LogP4.31
Rot. Bonds16

About ethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate

ethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate (PubChem CID 11103527) has the molecular formula C29H38N2O6S and a molecular weight of 542.70 g/mol. Its IUPAC name is ethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate
PubChem CID11103527
Molecular FormulaC29H38N2O6S
Molecular Weight542.70 g/mol
Exact Mass542.25
IUPAC Nameethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate
SMILESCCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H38N2O6S/c1-4-36-27(33)15-16-38-20-26(32)24(18-22-11-7-5-8-12-22)30-28(34)25(17-21(2)3)31-29(35)37-19-23-13-9-6-10-14-23/h5-14,21,24-25H,4,15-20H2,1-3H3,(H,30,34)(H,31,35)/t24-,25-/m0/s1
InChIKeyMXWDMEMBQABHHQ-DQEYMECFSA-N
XLogP4.31
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate (CID 11103527) is ethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate is CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate?
The InChIKey is MXWDMEMBQABHHQ-DQEYMECFSA-N. The full InChI is InChI=1S/C29H38N2O6S/c1-4-36-27(33)15-16-38-20-26(32)24(18-22-11-7-5-8-12-22)30-28(34)25(17-21(2)3)31-29(35)37-19-23-13-9-6-10-14-23/h5-14,21,24-25H,4,15-20H2,1-3H3,(H,30,34)(H,31,35)/t24-,25-/m0/s1.
What are the key properties of ethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate?
ethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate has a molecular weight of 542.70 g/mol, XLogP of 4.31, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutyl]sulfanylpropanoate is sourced from PubChem (CID 11103527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).