(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid

C15H20BrN3O4 — CID 126520336

IUPAC(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H20BrN3O4/c1-9(2)7-12(14(21)22)19-13(20)8-17-15(23)18-11-5-3-10(16)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,19,20)(H,21,22)(H2,17,18,23)/t12-/m0/s1
InChIKeyICBFITLMTVXRNS-LBPRGKRZSA-N
MW386.25 g/mol
LogP2.19
Rot. Bonds7

About (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 126520336) has the molecular formula C15H20BrN3O4 and a molecular weight of 386.25 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid
PubChem CID126520336
Molecular FormulaC15H20BrN3O4
Molecular Weight386.25 g/mol
Exact Mass385.06
IUPAC Name(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H20BrN3O4/c1-9(2)7-12(14(21)22)19-13(20)8-17-15(23)18-11-5-3-10(16)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,19,20)(H,21,22)(H2,17,18,23)/t12-/m0/s1
InChIKeyICBFITLMTVXRNS-LBPRGKRZSA-N
XLogP2.19
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid (CID 126520336) is (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is ICBFITLMTVXRNS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20BrN3O4/c1-9(2)7-12(14(21)22)19-13(20)8-17-15(23)18-11-5-3-10(16)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,19,20)(H,21,22)(H2,17,18,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 386.25 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 126520336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).