(2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate

C11H18N3O6- — CID 7018720

IUPAC(2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate
SMILESCC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]
InChIInChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t6-,7-/m0/s1
InChIKeyJCMUOFQHZLPHQP-BQBZGAKWSA-M
MW288.28 g/mol
LogP-5.11
Rot. Bonds9

About (2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate

(2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate (PubChem CID 7018720) has the molecular formula C11H18N3O6- and a molecular weight of 288.28 g/mol. Its IUPAC name is (2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate
PubChem CID7018720
Molecular FormulaC11H18N3O6-
Molecular Weight288.28 g/mol
Exact Mass288.12
IUPAC Name(2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate
SMILESCC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]
InChIInChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t6-,7-/m0/s1
InChIKeyJCMUOFQHZLPHQP-BQBZGAKWSA-M
XLogP-5.11
TPSA166.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 5-5.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of (2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate (CID 7018720) is (2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for (2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for (2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate is CC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate?
The InChIKey is JCMUOFQHZLPHQP-BQBZGAKWSA-M. The full InChI is InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/t6-,7-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate?
(2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate has a molecular weight of 288.28 g/mol, XLogP of -5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-5-[[(2S)-1-(carboxylatomethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 7018720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).