2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid

C15H19BrN2O5 — CID 118096963

IUPAC2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](OC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C15H19BrN2O5/c1-9(2)7-12(14(21)17-8-13(19)20)23-15(22)18-11-5-3-10(16)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1
InChIKeySSNZCRIXFRGNBP-LBPRGKRZSA-N
MW387.23 g/mol
LogP2.61
Rot. Bonds7

About 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid

2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid (PubChem CID 118096963) has the molecular formula C15H19BrN2O5 and a molecular weight of 387.23 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid
PubChem CID118096963
Molecular FormulaC15H19BrN2O5
Molecular Weight387.23 g/mol
Exact Mass386.05
IUPAC Name2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](OC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C15H19BrN2O5/c1-9(2)7-12(14(21)17-8-13(19)20)23-15(22)18-11-5-3-10(16)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1
InChIKeySSNZCRIXFRGNBP-LBPRGKRZSA-N
XLogP2.61
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
CID 123888731
[(2S)-1-[[2-(dimethylsulfamoylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl] N-(4-bromophenyl)carbamate
CID 122551310
[(2S)-butan-2-yl] N-(4-bromophenyl)carbamate
CID 124750280
tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate
CID 123929810
2-[2-(4-bromophenyl)propanoylamino]acetic acid
CID 120513559
(2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid
CID 57172176
2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid
CID 148880465
N-(4-bromophenyl)-2-(4-methylpentan-2-ylamino)acetamide
CID 43372196
(2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide
CID 71525640
2-[(4-bromophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
CID 22235980
2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
CID 118096987
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid (CID 118096963) is 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid is CC(C)C[C@H](OC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid?
The InChIKey is SSNZCRIXFRGNBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19BrN2O5/c1-9(2)7-12(14(21)17-8-13(19)20)23-15(22)18-11-5-3-10(16)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid?
2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid has a molecular weight of 387.23 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 118096963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).