(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

C10H14F3N3O7 — CID 87378674

IUPAC(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESNCC(=O)N[C@@H](CO)C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H14F3N3O7/c11-10(12,13)9(22)23-3-5(8(20)21)16-7(19)4(2-17)15-6(18)1-14/h4-5,17H,1-3,14H2,(H,15,18)(H,16,19)(H,20,21)/t4-,5-/m0/s1
InChIKeySRWKGZWPLCOCAE-WHFBIAKZSA-N
MW345.23 g/mol
LogP-2.90
Rot. Bonds8

About (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (PubChem CID 87378674) has the molecular formula C10H14F3N3O7 and a molecular weight of 345.23 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
PubChem CID87378674
Molecular FormulaC10H14F3N3O7
Molecular Weight345.23 g/mol
Exact Mass345.08
IUPAC Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESNCC(=O)N[C@@H](CO)C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H14F3N3O7/c11-10(12,13)9(22)23-3-5(8(20)21)16-7(19)4(2-17)15-6(18)1-14/h4-5,17H,1-3,14H2,(H,15,18)(H,16,19)(H,20,21)/t4-,5-/m0/s1
InChIKeySRWKGZWPLCOCAE-WHFBIAKZSA-N
XLogP-2.90
TPSA168.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 5-2.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (CID 87378674) is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is NCC(=O)N[C@@H](CO)C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The InChIKey is SRWKGZWPLCOCAE-WHFBIAKZSA-N. The full InChI is InChI=1S/C10H14F3N3O7/c11-10(12,13)9(22)23-3-5(8(20)21)16-7(19)4(2-17)15-6(18)1-14/h4-5,17H,1-3,14H2,(H,15,18)(H,16,19)(H,20,21)/t4-,5-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid has a molecular weight of 345.23 g/mol, XLogP of -2.90, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is sourced from PubChem (CID 87378674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).