ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate

C22H31N3O5 — CID 167034418

IUPACethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C22H31N3O5/c1-4-30-20(28)11-8-14-23-22(29)21(16(2)3)25-19(27)15-24-18(26)13-12-17-9-6-5-7-10-17/h5-7,9-10,12-13,16,21H,4,8,11,14-15H2,1-3H3,(H,23,29)(H,24,26)(H,25,27)/b13-12+/t21-/m0/s1
InChIKeyYWNZUOOHMKDUBP-IWGBCORSSA-N
MW417.51 g/mol
LogP1.42
Rot. Bonds12

About ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate

ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate (PubChem CID 167034418) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate
PubChem CID167034418
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nameethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C22H31N3O5/c1-4-30-20(28)11-8-14-23-22(29)21(16(2)3)25-19(27)15-24-18(26)13-12-17-9-6-5-7-10-17/h5-7,9-10,12-13,16,21H,4,8,11,14-15H2,1-3H3,(H,23,29)(H,24,26)(H,25,27)/b13-12+/t21-/m0/s1
InChIKeyYWNZUOOHMKDUBP-IWGBCORSSA-N
XLogP1.42
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate with MolForge

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Related Compounds

diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate
CID 175709875
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
CID 76872175
diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate
CID 163263435
(2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
CID 74223433
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
CID 6087824
(2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide
CID 163193968
(E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide
CID 66657873
ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate
CID 37254949
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
(E)-N-[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9220038

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate (CID 167034418) is ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate is CCOC(=O)CCCNC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccccc1)C(C)C.
What is the InChIKey of ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate?
The InChIKey is YWNZUOOHMKDUBP-IWGBCORSSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-4-30-20(28)11-8-14-23-22(29)21(16(2)3)25-19(27)15-24-18(26)13-12-17-9-6-5-7-10-17/h5-7,9-10,12-13,16,21H,4,8,11,14-15H2,1-3H3,(H,23,29)(H,24,26)(H,25,27)/b13-12+/t21-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate?
ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate has a molecular weight of 417.51 g/mol, XLogP of 1.42, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-3-methyl-2-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]butanoyl]amino]butanoate is sourced from PubChem (CID 167034418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).