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

C9H15N2O5- — CID 7009607

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate
SMILESCC(C)[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/p-1/t5-,7-/m0/s1
InChIKeyOBTCMSPFOITUIJ-FSPLSTOPSA-M
MW231.23 g/mol
LogP-4.37
Rot. Bonds6

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

(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate (PubChem CID 7009607) has the molecular formula C9H15N2O5- and a molecular weight of 231.23 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate
PubChem CID7009607
Molecular FormulaC9H15N2O5-
Molecular Weight231.23 g/mol
Exact Mass231.10
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate
SMILESCC(C)[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/p-1/t5-,7-/m0/s1
InChIKeyOBTCMSPFOITUIJ-FSPLSTOPSA-M
XLogP-4.37
TPSA137.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 5-4.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-hydroxypropanoate;trihydrate
CID 139059604
(2S)-2-(carbamoylamino)butanedioate
CID 5460257
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate
CID 7009611
calcium 2-(carbamoylamino)butanedioate
CID 156759447
(2R)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-sulfanylpropanoate
CID 155903251
(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]-4-methylpentanoate
CID 6992389
(2R)-2-azaniumyl-3-methylbutanoate
CID 6971095
2-[[2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
CID 23276218
2-[(2-aminoacetyl)amino]butanedioate
CID 22257641
bis(cobalt(2+));2-(1,2-dicarboxylatoethylamino)butanedioate
CID 175697407
2-(1,2-dicarboxylatoethylamino)butanedioate;bis(manganese(2+))
CID 87472232
dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate
CID 176895513

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate (CID 7009607) is (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate is CC(C)[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate?
The InChIKey is OBTCMSPFOITUIJ-FSPLSTOPSA-M. The full InChI is InChI=1S/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/p-1/t5-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate?
(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate has a molecular weight of 231.23 g/mol, XLogP of -4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate is sourced from PubChem (CID 7009607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).