ethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate

C16H18ClNO5 — CID 102096646

IUPACethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate
SMILESC=CCOC(=O)N(C(=O)c1ccccc1)[C@H](CCl)C(=O)OCC
InChIInChI=1S/C16H18ClNO5/c1-3-10-23-16(21)18(13(11-17)15(20)22-4-2)14(19)12-8-6-5-7-9-12/h3,5-9,13H,1,4,10-11H2,2H3/t13-/m1/s1
InChIKeyOLRORCPEDGRNFN-CYBMUJFWSA-N
MW339.78 g/mol
LogP2.62
Rot. Bonds7

About ethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate

ethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate (PubChem CID 102096646) has the molecular formula C16H18ClNO5 and a molecular weight of 339.78 g/mol. Its IUPAC name is ethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate
PubChem CID102096646
Molecular FormulaC16H18ClNO5
Molecular Weight339.78 g/mol
Exact Mass339.09
IUPAC Nameethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate
SMILESC=CCOC(=O)N(C(=O)c1ccccc1)[C@H](CCl)C(=O)OCC
InChIInChI=1S/C16H18ClNO5/c1-3-10-23-16(21)18(13(11-17)15(20)22-4-2)14(19)12-8-6-5-7-9-12/h3,5-9,13H,1,4,10-11H2,2H3/t13-/m1/s1
InChIKeyOLRORCPEDGRNFN-CYBMUJFWSA-N
XLogP2.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 174681549
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
ethyl 2-[bis(2-phenylethyl)amino]pent-4-enoate
CID 59052976
chloroethane;ethyl benzoate
CID 91175503
2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
ethyl 2-[benzoyl(chloro)amino]acetate
CID 121217750
diethyl 2-(N-benzoyl-2-methylanilino)propanedioate
CID 13130439
ethyl (2S)-2-(dihydroxyamino)pent-4-enoate
CID 87282808
2-[benzoyl(propanoyl)amino]-3-hydroxypropanoic acid
CID 70817401
ethyl 2-methylbutanoate;styrene
CID 91021086
triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate
CID 162400604
ethyl (Z)-2,6-dichloro-4-phenylhex-4-enoate
CID 56956936

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate?
The IUPAC name of ethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate (CID 102096646) is ethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate.
What is the SMILES notation for ethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate?
The canonical SMILES for ethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate is C=CCOC(=O)N(C(=O)c1ccccc1)[C@H](CCl)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate?
The InChIKey is OLRORCPEDGRNFN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18ClNO5/c1-3-10-23-16(21)18(13(11-17)15(20)22-4-2)14(19)12-8-6-5-7-9-12/h3,5-9,13H,1,4,10-11H2,2H3/t13-/m1/s1.
What are the key properties of ethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate?
ethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate has a molecular weight of 339.78 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[benzoyl(prop-2-enoxycarbonyl)amino]-3-chloropropanoate is sourced from PubChem (CID 102096646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).