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

C14H19BrN2O3 — CID 12004611

IUPACmethyl (2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C14H19BrN2O3/c1-4-9(2)12(13(18)20-3)17-14(19)16-11-7-5-6-10(15)8-11/h5-9,12H,4H2,1-3H3,(H2,16,17,19)/t9?,12-/m0/s1
InChIKeyBKEWPOVFFHORKC-ACGXKRRESA-N
MW343.22 g/mol
LogP3.16
Rot. Bonds5

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

methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate (PubChem CID 12004611) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
PubChem CID12004611
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Namemethyl (2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
SMILESCCC(C)[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C14H19BrN2O3/c1-4-9(2)12(13(18)20-3)17-14(19)16-11-7-5-6-10(15)8-11/h5-9,12H,4H2,1-3H3,(H2,16,17,19)/t9?,12-/m0/s1
InChIKeyBKEWPOVFFHORKC-ACGXKRRESA-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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate (CID 12004611) is methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate is CCC(C)[C@H](NC(=O)Nc1cccc(Br)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate?
The InChIKey is BKEWPOVFFHORKC-ACGXKRRESA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-4-9(2)12(13(18)20-3)17-14(19)16-11-7-5-6-10(15)8-11/h5-9,12H,4H2,1-3H3,(H2,16,17,19)/t9?,12-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate?
methyl (2S)-2-[(3-bromophenyl)carbamoylamino]-3-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]-3-methylpentanoate is sourced from PubChem (CID 12004611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).