methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate

C16H20ClNO3 — CID 2190921

IUPACmethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c1-11(2)10-14(16(20)21-3)18-15(19)9-6-12-4-7-13(17)8-5-12/h4-9,11,14H,10H2,1-3H3,(H,18,19)/b9-6+/t14-/m0/s1
InChIKeyUHZDMUCWAYRRHW-MRZGDXHCSA-N
MW309.79 g/mol
LogP3.06
Rot. Bonds6

About methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate (PubChem CID 2190921) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
PubChem CID2190921
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Namemethyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c1-11(2)10-14(16(20)21-3)18-15(19)9-6-12-4-7-13(17)8-5-12/h4-9,11,14H,10H2,1-3H3,(H,18,19)/b9-6+/t14-/m0/s1
InChIKeyUHZDMUCWAYRRHW-MRZGDXHCSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

D-Leucine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449732
2-((4-Chlorophenyl)formamido)-4-methylpentanoic acid
CID 4994387
(R)-2-[3-(4-Chloro-benzyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 2013034
N-[(4-chlorophenyl)carbonyl]norleucine
CID 658554
methyl (2S)-2-[[(2S)-1-[[(3E,5S,8S)-5-[(3-chlorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 122189329
DL-Valine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449722
methyl (2S)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2290331
Methyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate
CID 5005247
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 5738090
methyl (2S)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 26705237
methyl (2S)-4-methyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate
CID 32043730
methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 41498861

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate (CID 2190921) is methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The InChIKey is UHZDMUCWAYRRHW-MRZGDXHCSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-11(2)10-14(16(20)21-3)18-15(19)9-6-12-4-7-13(17)8-5-12/h4-9,11,14H,10H2,1-3H3,(H,18,19)/b9-6+/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate has a molecular weight of 309.79 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 2190921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).