(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide

C11H15BrN2O3 — CID 70545429

IUPAC(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
SMILESBr.NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H14N2O3.BrH/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16);1H/t9-;/m0./s1
InChIKeyAVOAHXSFSIKJOW-FVGYRXGTSA-N
MW303.16 g/mol
LogP0.34
Rot. Bonds5

About (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide

(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide (PubChem CID 70545429) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
PubChem CID70545429
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
SMILESBr.NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H14N2O3.BrH/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16);1H/t9-;/m0./s1
InChIKeyAVOAHXSFSIKJOW-FVGYRXGTSA-N
XLogP0.34
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18490909
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18490161
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71379810
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 19751610
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18490124
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 6992494
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18490116
2-[(2-aminoacetyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 140933508
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid
CID 21307576
4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221103
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18492623

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide (CID 70545429) is (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide is Br.NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide?
The InChIKey is AVOAHXSFSIKJOW-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H14N2O3.BrH/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16);1H/t9-;/m0./s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide?
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide has a molecular weight of 303.16 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide is sourced from PubChem (CID 70545429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).