(2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate

C13H17N3O4 — CID 6993372

IUPAC(2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate
SMILES[NH3+]CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H17N3O4/c14-7-11(17)15-8-12(18)16-10(13(19)20)6-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,15,17)(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyKAJAOGBVWCYGHZ-JTQLQIEISA-N
MW279.30 g/mol
LogP-3.18
Rot. Bonds7

About (2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate

(2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 6993372) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate
PubChem CID6993372
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate
SMILES[NH3+]CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H17N3O4/c14-7-11(17)15-8-12(18)16-10(13(19)20)6-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,15,17)(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyKAJAOGBVWCYGHZ-JTQLQIEISA-N
XLogP-3.18
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-3.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate
CID 7092603
(2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 6994675
(2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 6994634
(2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 119367206
(2R)-2-[[2-[[2-(tert-butylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 167243280
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoate
CID 2016663
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
sodium (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 23678665
(2S)-2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 6992311
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18235515
(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 2027501
(2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate
CID 6956673

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate (CID 6993372) is (2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate is [NH3+]CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is KAJAOGBVWCYGHZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O4/c14-7-11(17)15-8-12(18)16-10(13(19)20)6-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,15,17)(H,16,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate?
(2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 279.30 g/mol, XLogP of -3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 6993372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).