methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

C16H19ClN2O7 — CID 165342342

IUPACmethyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](COC(=O)Cl)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H19ClN2O7/c1-10(18-16(23)26-8-11-6-4-3-5-7-11)13(20)19-12(14(21)24-2)9-25-15(17)22/h3-7,10,12H,8-9H2,1-2H3,(H,18,23)(H,19,20)/t10-,12-/m0/s1
InChIKeyPJJLVMQUHJIKGT-JQWIXIFHSA-N
MW386.79 g/mol
LogP1.33
Rot. Bonds8

About methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (PubChem CID 165342342) has the molecular formula C16H19ClN2O7 and a molecular weight of 386.79 g/mol. Its IUPAC name is methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
PubChem CID165342342
Molecular FormulaC16H19ClN2O7
Molecular Weight386.79 g/mol
Exact Mass386.09
IUPAC Namemethyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](COC(=O)Cl)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H19ClN2O7/c1-10(18-16(23)26-8-11-6-4-3-5-7-11)13(20)19-12(14(21)24-2)9-25-15(17)22/h3-7,10,12H,8-9H2,1-2H3,(H,18,23)(H,19,20)/t10-,12-/m0/s1
InChIKeyPJJLVMQUHJIKGT-JQWIXIFHSA-N
XLogP1.33
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 45049910
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 11013114
methyl (2R)-3-methylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 100985476
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid
CID 16760474
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45049798

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (CID 165342342) is methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is COC(=O)[C@H](COC(=O)Cl)NC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The InChIKey is PJJLVMQUHJIKGT-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H19ClN2O7/c1-10(18-16(23)26-8-11-6-4-3-5-7-11)13(20)19-12(14(21)24-2)9-25-15(17)22/h3-7,10,12H,8-9H2,1-2H3,(H,18,23)(H,19,20)/t10-,12-/m0/s1.
What are the key properties of methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate has a molecular weight of 386.79 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-carbonochloridoyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 165342342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).