methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate

C14H19BrN2O3 — CID 943603

IUPACmethyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-9(2)7-12(13(18)20-3)17-14(19)16-11-6-4-5-10(15)8-11/h4-6,8-9,12H,7H2,1-3H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyZPAOSVFVXVFRTD-LBPRGKRZSA-N
MW343.22 g/mol
LogP3.16
Rot. Bonds5

About methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate

methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate (PubChem CID 943603) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate
PubChem CID943603
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Namemethyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-9(2)7-12(13(18)20-3)17-14(19)16-11-6-4-5-10(15)8-11/h4-6,8-9,12H,7H2,1-3H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyZPAOSVFVXVFRTD-LBPRGKRZSA-N
XLogP3.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
Methyl 2-[(3-bromophenyl)amino]propanoate
CID 5014346
(R)-2-[3-(2-Fluoro-phenyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 946613
(2S)-N-(2-amino-2-oxoethyl)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanamide
CID 71526098
(S)-2-[3-(3-Bromo-phenyl)-ureido]-4-methylsulfanyl-butyric acid methyl ester
CID 1844494
(S)-2-[3-(3-Bromo-phenyl)-ureido]-3-methyl-butyric acid
CID 943768
(S)-2-[3-(3-Bromo-phenyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 12004611
(2S)-2-[(3-bromophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584554
(S)-2-[3-(3-Bromo-phenyl)-ureido]-propionic acid methyl ester
CID 939623
(R)-2-[3-(4-Fluoro-phenyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 942494
(R)-2-[3-(3-Bromo-phenyl)-ureido]-propionic acid
CID 5424153

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate (CID 943603) is methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)Nc1cccc(Br)c1.
What is the InChIKey of methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate?
The InChIKey is ZPAOSVFVXVFRTD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9(2)7-12(13(18)20-3)17-14(19)16-11-6-4-5-10(15)8-11/h4-6,8-9,12H,7H2,1-3H3,(H2,16,17,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate?
methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate has a molecular weight of 343.22 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-4-methylpentanoate is sourced from PubChem (CID 943603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).