3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid

C19H20BrN3O4 — CID 71526459

IUPAC3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O4/c20-14-6-8-15(9-7-14)22-19(27)23-16(12-13-4-2-1-3-5-13)18(26)21-11-10-17(24)25/h1-9,16H,10-12H2,(H,21,26)(H,24,25)(H2,22,23,27)/t16-/m0/s1
InChIKeySZWNUFZCGVXWAA-INIZCTEOSA-N
MW434.29 g/mol
LogP2.77
Rot. Bonds8

About 3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid

3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 71526459) has the molecular formula C19H20BrN3O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is 3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID71526459
Molecular FormulaC19H20BrN3O4
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC Name3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O4/c20-14-6-8-15(9-7-14)22-19(27)23-16(12-13-4-2-1-3-5-13)18(26)21-11-10-17(24)25/h1-9,16H,10-12H2,(H,21,26)(H,24,25)(H2,22,23,27)/t16-/m0/s1
InChIKeySZWNUFZCGVXWAA-INIZCTEOSA-N
XLogP2.77
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid (CID 71526459) is 3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is SZWNUFZCGVXWAA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20BrN3O4/c20-14-6-8-15(9-7-14)22-19(27)23-16(12-13-4-2-1-3-5-13)18(26)21-11-10-17(24)25/h1-9,16H,10-12H2,(H,21,26)(H,24,25)(H2,22,23,27)/t16-/m0/s1.
What are the key properties of 3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid?
3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 434.29 g/mol, XLogP of 2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 71526459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).