methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate

C23H27N3O4 — CID 50938569

IUPACmethyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](C)N)cc1
InChIInChI=1S/C23H27N3O4/c1-16(24)22(28)26-20(11-8-17-6-4-3-5-7-17)14-15-21(27)25-19-12-9-18(10-13-19)23(29)30-2/h3-7,9-10,12-16,20H,8,11,24H2,1-2H3,(H,25,27)(H,26,28)/b15-14+/t16-,20-/m0/s1
InChIKeyQZXRIBAYUIRSSS-VVUBBHAESA-N
MW409.49 g/mol
LogP2.43
Rot. Bonds9

About methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate

methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate (PubChem CID 50938569) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
PubChem CID50938569
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namemethyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](C)N)cc1
InChIInChI=1S/C23H27N3O4/c1-16(24)22(28)26-20(11-8-17-6-4-3-5-7-17)14-15-21(27)25-19-12-9-18(10-13-19)23(29)30-2/h3-7,9-10,12-16,20H,8,11,24H2,1-2H3,(H,25,27)(H,26,28)/b15-14+/t16-,20-/m0/s1
InChIKeyQZXRIBAYUIRSSS-VVUBBHAESA-N
XLogP2.43
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 67772491
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide
CID 50938788
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67773808
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide
CID 50938680
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131740410
4-amino-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 77352806
(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772398
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide
CID 50939833
tert-butyl-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 67773053
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 86666411

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate (CID 50938569) is methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](C)N)cc1.
What is the InChIKey of methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate?
The InChIKey is QZXRIBAYUIRSSS-VVUBBHAESA-N. The full InChI is InChI=1S/C23H27N3O4/c1-16(24)22(28)26-20(11-8-17-6-4-3-5-7-17)14-15-21(27)25-19-12-9-18(10-13-19)23(29)30-2/h3-7,9-10,12-16,20H,8,11,24H2,1-2H3,(H,25,27)(H,26,28)/b15-14+/t16-,20-/m0/s1.
What are the key properties of methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate?
methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate has a molecular weight of 409.49 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate is sourced from PubChem (CID 50938569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).