2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid

C14H17BrFN3O4 — CID 71526102

IUPAC2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid
SMILESCCC[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(=O)O
InChIInChI=1S/C14H17BrFN3O4/c1-2-3-11(13(22)17-7-12(20)21)19-14(23)18-10-5-4-8(15)6-9(10)16/h4-6,11H,2-3,7H2,1H3,(H,17,22)(H,20,21)(H2,18,19,23)/t11-/m0/s1
InChIKeyQYDQTIDVJOKRJM-NSHDSACASA-N
MW390.21 g/mol
LogP2.08
Rot. Bonds7

About 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid

2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid (PubChem CID 71526102) has the molecular formula C14H17BrFN3O4 and a molecular weight of 390.21 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid
PubChem CID71526102
Molecular FormulaC14H17BrFN3O4
Molecular Weight390.21 g/mol
Exact Mass389.04
IUPAC Name2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid
SMILESCCC[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(=O)O
InChIInChI=1S/C14H17BrFN3O4/c1-2-3-11(13(22)17-7-12(20)21)19-14(23)18-10-5-4-8(15)6-9(10)16/h4-6,11H,2-3,7H2,1H3,(H,17,22)(H,20,21)(H2,18,19,23)/t11-/m0/s1
InChIKeyQYDQTIDVJOKRJM-NSHDSACASA-N
XLogP2.08
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid (CID 71526102) is 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid is CCC[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid?
The InChIKey is QYDQTIDVJOKRJM-NSHDSACASA-N. The full InChI is InChI=1S/C14H17BrFN3O4/c1-2-3-11(13(22)17-7-12(20)21)19-14(23)18-10-5-4-8(15)6-9(10)16/h4-6,11H,2-3,7H2,1H3,(H,17,22)(H,20,21)(H2,18,19,23)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid?
2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid has a molecular weight of 390.21 g/mol, XLogP of 2.08, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 71526102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).