2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate

C12H23N3O4 — CID 7014908

IUPAC2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate
SMILESCC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)NCC(=O)[O-])C(C)C
InChIInChI=1S/C12H23N3O4/c1-6(2)9(13)11(18)15-10(7(3)4)12(19)14-5-8(16)17/h6-7,9-10H,5,13H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9-,10-/m0/s1
InChIKeyAEFJNECXZCODJM-UWVGGRQHSA-N
MW273.33 g/mol
LogP-2.74
Rot. Bonds7

About 2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate

2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate (PubChem CID 7014908) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate
PubChem CID7014908
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate
SMILESCC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)NCC(=O)[O-])C(C)C
InChIInChI=1S/C12H23N3O4/c1-6(2)9(13)11(18)15-10(7(3)4)12(19)14-5-8(16)17/h6-7,9-10H,5,13H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9-,10-/m0/s1
InChIKeyAEFJNECXZCODJM-UWVGGRQHSA-N
XLogP-2.74
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-2.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate (CID 7014908) is 2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate is CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)NCC(=O)[O-])C(C)C.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate?
The InChIKey is AEFJNECXZCODJM-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-6(2)9(13)11(18)15-10(7(3)4)12(19)14-5-8(16)17/h6-7,9-10H,5,13H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t9-,10-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate?
2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate has a molecular weight of 273.33 g/mol, XLogP of -2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 7014908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).