(2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid

C16H23BrN2O3 — CID 122099946

IUPAC(2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)NC(C)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C16H23BrN2O3/c1-4-10(2)15(16(21)22)18-9-14(20)19-11(3)12-5-7-13(17)8-6-12/h5-8,10-11,15,18H,4,9H2,1-3H3,(H,19,20)(H,21,22)/t10-,11?,15-/m0/s1
InChIKeySRPOZSZFQGDBKZ-VIBFFUDUSA-N
MW371.28 g/mol
LogP2.72
Rot. Bonds8

About (2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122099946) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122099946
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name(2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)NC(C)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C16H23BrN2O3/c1-4-10(2)15(16(21)22)18-9-14(20)19-11(3)12-5-7-13(17)8-6-12/h5-8,10-11,15,18H,4,9H2,1-3H3,(H,19,20)(H,21,22)/t10-,11?,15-/m0/s1
InChIKeySRPOZSZFQGDBKZ-VIBFFUDUSA-N
XLogP2.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(4-bromophenyl)ethyl]-2-(butan-2-ylamino)acetamide
CID 81359750
N-[1-(4-bromophenyl)ethyl]-2-(butan-2-ylamino)acetamide
CID 60646828
2-[1-(4-bromophenyl)ethylamino]-N-butan-2-ylacetamide
CID 60693866
2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-2-cyclopropylacetic acid
CID 62695427
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
(2R)-N-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 94215803
(2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100106
N-[(1R)-1-(4-bromophenyl)ethyl]-2-ethoxyacetamide
CID 81359041
methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate
CID 43732334
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417
N-[1-(4-bromophenyl)ethyl]-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide
CID 86861047
2-[1-(4-bromophenyl)ethylamino]-N-ethylacetamide
CID 43400964

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122099946) is (2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCC(=O)NC(C)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is SRPOZSZFQGDBKZ-VIBFFUDUSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-4-10(2)15(16(21)22)18-9-14(20)19-11(3)12-5-7-13(17)8-6-12/h5-8,10-11,15,18H,4,9H2,1-3H3,(H,19,20)(H,21,22)/t10-,11?,15-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 371.28 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122099946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).