methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate

C15H20N2O6S — CID 175774045

IUPACmethyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O6S/c1-22-14(20)12(9-24)16-13(19)11(7-18)17-15(21)23-8-10-5-3-2-4-6-10/h2-6,11-12,18,24H,7-9H2,1H3,(H,16,19)(H,17,21)/t11-,12-/m0/s1
InChIKeyBMYCYKJBZLQUNL-RYUDHWBXSA-N
MW356.40 g/mol
LogP-0.14
Rot. Bonds8

About methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate

methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate (PubChem CID 175774045) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
PubChem CID175774045
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Namemethyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O6S/c1-22-14(20)12(9-24)16-13(19)11(7-18)17-15(21)23-8-10-5-3-2-4-6-10/h2-6,11-12,18,24H,7-9H2,1H3,(H,16,19)(H,17,21)/t11-,12-/m0/s1
InChIKeyBMYCYKJBZLQUNL-RYUDHWBXSA-N
XLogP-0.14
TPSA113.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
benzyl N-[1-[(1-hydrazinyl-3-hydroxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 165355789
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 131713861
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate (CID 175774045) is methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate is COC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate?
The InChIKey is BMYCYKJBZLQUNL-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-22-14(20)12(9-24)16-13(19)11(7-18)17-15(21)23-8-10-5-3-2-4-6-10/h2-6,11-12,18,24H,7-9H2,1H3,(H,16,19)(H,17,21)/t11-,12-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate?
methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate has a molecular weight of 356.40 g/mol, XLogP of -0.14, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 175774045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).