methyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate

C15H20BrN3O4 — CID 71526192

IUPACmethyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate
SMILESCCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)OC
InChIInChI=1S/C15H20BrN3O4/c1-3-4-12(14(21)17-9-13(20)23-2)19-15(22)18-11-7-5-10(16)6-8-11/h5-8,12H,3-4,9H2,1-2H3,(H,17,21)(H2,18,19,22)/t12-/m0/s1
InChIKeySKHUYSZEXQZFCZ-LBPRGKRZSA-N
MW386.25 g/mol
LogP2.03
Rot. Bonds7

About methyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate

methyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate (PubChem CID 71526192) has the molecular formula C15H20BrN3O4 and a molecular weight of 386.25 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate
PubChem CID71526192
Molecular FormulaC15H20BrN3O4
Molecular Weight386.25 g/mol
Exact Mass385.06
IUPAC Namemethyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate
SMILESCCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)OC
InChIInChI=1S/C15H20BrN3O4/c1-3-4-12(14(21)17-9-13(20)23-2)19-15(22)18-11-7-5-10(16)6-8-11/h5-8,12H,3-4,9H2,1-2H3,(H,17,21)(H2,18,19,22)/t12-/m0/s1
InChIKeySKHUYSZEXQZFCZ-LBPRGKRZSA-N
XLogP2.03
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate with MolForge

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Related Compounds

((4-Bromophenyl)carbamoyl)-L-leucylglycine
CID 71526099
2-{[(2S)-2-{[(4-bromophenyl)carbamoyl] amino}-4-methylpentanoyl]amino}-2-methylpropanoic acid
CID 71525458
[1-(4-Bromo-phenyl)-2,5-dioxo-pyrrolidin-3-ylamino]-acetic acid ethyl ester
CID 2833569
(S)-2-[3-(3-Bromo-phenyl)-ureido]-4-methylsulfanyl-butyric acid methyl ester
CID 1844494
[2-(4-Bromoanilino)-2-oxoethyl] 2-acetamidopropanoate
CID 2894495
(S)-2-[3-(3-Bromo-phenyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 12004611
(2S)-2-amino-3-[[(2S)-5-(4-bromo-N-hydroxyanilino)-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]carbamoylamino]propanoic acid
CID 44222101
2-[(4-bromophenyl)carbamoylamino]-2-cyclopentyl-N-(oxetan-3-yl)acetamide
CID 162656471
Tert-butyl 3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
CID 166628544
tert-butyl (3S)-3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 166633200
Tert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 166634286
(S)-2-[3-(3-Bromo-phenyl)-ureido]-propionic acid methyl ester
CID 939623

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate (CID 71526192) is methyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate is CCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate?
The InChIKey is SKHUYSZEXQZFCZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20BrN3O4/c1-3-4-12(14(21)17-9-13(20)23-2)19-15(22)18-11-7-5-10(16)6-8-11/h5-8,12H,3-4,9H2,1-2H3,(H,17,21)(H2,18,19,22)/t12-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate?
methyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate has a molecular weight of 386.25 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]acetate is sourced from PubChem (CID 71526192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).