(2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate

C11H19N2O5- — CID 122198223

IUPAC(2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-1/t6-,7-,9-/m0/s1
InChIKeySNCKGJWJABDZHI-ZKWXMUAHSA-M
MW259.28 g/mol
LogP-3.59
Rot. Bonds8

About (2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate

(2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate (PubChem CID 122198223) has the molecular formula C11H19N2O5- and a molecular weight of 259.28 g/mol. Its IUPAC name is (2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Name(2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate
PubChem CID122198223
Molecular FormulaC11H19N2O5-
Molecular Weight259.28 g/mol
Exact Mass259.13
IUPAC Name(2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-1/t6-,7-,9-/m0/s1
InChIKeySNCKGJWJABDZHI-ZKWXMUAHSA-M
XLogP-3.59
TPSA137.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 5-3.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

(2R,3S)-2-[(2-chloroacetyl)amino]-3-methylpentanoate
CID 86308194
(2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate
CID 7010535
(2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate
CID 7009565
2-(2-hydroxypropanoylamino)-3-methylpentanoate
CID 156738738
(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate
CID 6998933
(2S)-2-azaniumyl-5-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-5-oxopentanoate
CID 7009566
(2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate
CID 6956443
2-[(5-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 82011210
(2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate
CID 6992508
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate
CID 7559953
(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid
CID 87871301

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate?
The IUPAC name of (2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate (CID 122198223) is (2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for (2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate?
The canonical SMILES for (2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate?
The InChIKey is SNCKGJWJABDZHI-ZKWXMUAHSA-M. The full InChI is InChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-1/t6-,7-,9-/m0/s1.
What are the key properties of (2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate?
(2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate has a molecular weight of 259.28 g/mol, XLogP of -3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 122198223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).