butyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate

C17H24ClFN2O3 — CID 118104153

IUPACbutyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCCCCOC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@@H](C)N(C)Cl
InChIInChI=1S/C17H24ClFN2O3/c1-4-5-10-24-17(23)15(20-16(22)12(2)21(3)18)11-13-6-8-14(19)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,20,22)/t12-,15?/m1/s1
InChIKeyARUZLACIAUOTQH-KEKZHRQWSA-N
MW358.84 g/mol
LogP2.67
Rot. Bonds9

About butyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate

butyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 118104153) has the molecular formula C17H24ClFN2O3 and a molecular weight of 358.84 g/mol. Its IUPAC name is butyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namebutyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID118104153
Molecular FormulaC17H24ClFN2O3
Molecular Weight358.84 g/mol
Exact Mass358.15
IUPAC Namebutyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCCCCOC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@@H](C)N(C)Cl
InChIInChI=1S/C17H24ClFN2O3/c1-4-5-10-24-17(23)15(20-16(22)12(2)21(3)18)11-13-6-8-14(19)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,20,22)/t12-,15?/m1/s1
InChIKeyARUZLACIAUOTQH-KEKZHRQWSA-N
XLogP2.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 541920
butyl 2-amino-3-(4-fluorophenyl)propanoate
CID 20837625
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 6426993
butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 590199
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
methyl 2-[(4-fluorophenyl)methyl]hexanoate
CID 175504475
ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate
CID 162496996
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
N-butyl-3-(4-fluorophenyl)-N,2-dimethylpropanamide
CID 48854171
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of butyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate (CID 118104153) is butyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for butyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for butyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate is CCCCOC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@@H](C)N(C)Cl.
What is the InChIKey of butyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is ARUZLACIAUOTQH-KEKZHRQWSA-N. The full InChI is InChI=1S/C17H24ClFN2O3/c1-4-5-10-24-17(23)15(20-16(22)12(2)21(3)18)11-13-6-8-14(19)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,20,22)/t12-,15?/m1/s1.
What are the key properties of butyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate?
butyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 358.84 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(2R)-2-[chloro(methyl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 118104153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).