(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid

C13H18N4O5 — CID 87378706

IUPAC(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESNCC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H18N4O5/c14-5-11(19)16-9(4-8-2-1-3-15-6-8)12(20)17-10(7-18)13(21)22/h1-3,6,9-10,18H,4-5,7,14H2,(H,16,19)(H,17,20)(H,21,22)/t9-,10-/m0/s1
InChIKeyUEMRWDRIWUJCRA-UWVGGRQHSA-N
MW310.31 g/mol
LogP-2.37
Rot. Bonds8

About (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 87378706) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid
PubChem CID87378706
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESNCC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H18N4O5/c14-5-11(19)16-9(4-8-2-1-3-15-6-8)12(20)17-10(7-18)13(21)22/h1-3,6,9-10,18H,4-5,7,14H2,(H,16,19)(H,17,20)(H,21,22)/t9-,10-/m0/s1
InChIKeyUEMRWDRIWUJCRA-UWVGGRQHSA-N
XLogP-2.37
TPSA154.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-2.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid (CID 87378706) is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid is NCC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is UEMRWDRIWUJCRA-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18N4O5/c14-5-11(19)16-9(4-8-2-1-3-15-6-8)12(20)17-10(7-18)13(21)22/h1-3,6,9-10,18H,4-5,7,14H2,(H,16,19)(H,17,20)(H,21,22)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 310.31 g/mol, XLogP of -2.37, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 87378706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).