(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

C12H20F3N3O6 — CID 87663033

IUPAC(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H19N3O4.C2HF3O2/c1-5(2)8(10(16)17)13-9(15)6(3)12-7(14)4-11;3-2(4,5)1(6)7/h5-6,8H,4,11H2,1-3H3,(H,12,14)(H,13,15)(H,16,17);(H,6,7)/t6-,8-;/m0./s1
InChIKeyMDEVIBKTNQIJHO-QMGYSKNISA-N
MW359.30 g/mol
LogP-0.69
Rot. Bonds6

About (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87663033) has the molecular formula C12H20F3N3O6 and a molecular weight of 359.30 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID87663033
Molecular FormulaC12H20F3N3O6
Molecular Weight359.30 g/mol
Exact Mass359.13
IUPAC Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H19N3O4.C2HF3O2/c1-5(2)8(10(16)17)13-9(15)6(3)12-7(14)4-11;3-2(4,5)1(6)7/h5-6,8H,4,11H2,1-3H3,(H,12,14)(H,13,15)(H,16,17);(H,6,7)/t6-,8-;/m0./s1
InChIKeyMDEVIBKTNQIJHO-QMGYSKNISA-N
XLogP-0.69
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (CID 87663033) is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MDEVIBKTNQIJHO-QMGYSKNISA-N. The full InChI is InChI=1S/C10H19N3O4.C2HF3O2/c1-5(2)8(10(16)17)13-9(15)6(3)12-7(14)4-11;3-2(4,5)1(6)7/h5-6,8H,4,11H2,1-3H3,(H,12,14)(H,13,15)(H,16,17);(H,6,7)/t6-,8-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 359.30 g/mol, XLogP of -0.69, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87663033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).