methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate

C18H26N2O4 — CID 7326220

IUPACmethyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
SMILESCCCCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H26N2O4/c1-3-4-12-19-16(21)10-11-17(22)20-15(18(23)24-2)13-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyKQYHWOSTORULJN-HNNXBMFYSA-N
MW334.42 g/mol
LogP1.58
Rot. Bonds10

About methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate (PubChem CID 7326220) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
PubChem CID7326220
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
SMILESCCCCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C18H26N2O4/c1-3-4-12-19-16(21)10-11-17(22)20-15(18(23)24-2)13-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyKQYHWOSTORULJN-HNNXBMFYSA-N
XLogP1.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate
CID 118648720
methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate
CID 4647807
prop-2-enyl 2-(pentanoylamino)-3-phenylpropanoate
CID 67861490
methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
CID 101205649
methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate
CID 51064831

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate (CID 7326220) is methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate is CCCCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate?
The InChIKey is KQYHWOSTORULJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-3-4-12-19-16(21)10-11-17(22)20-15(18(23)24-2)13-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,21)(H,20,22)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate has a molecular weight of 334.42 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 7326220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).