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

C11H19N2O5- — CID 7009565

IUPAC(2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-1/t7-,8-/m0/s1
InChIKeyMYFMARDICOWMQP-YUMQZZPRSA-M
MW259.28 g/mol
LogP-3.59
Rot. Bonds8

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

(2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate (PubChem CID 7009565) has the molecular formula C11H19N2O5- and a molecular weight of 259.28 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate
PubChem CID7009565
Molecular FormulaC11H19N2O5-
Molecular Weight259.28 g/mol
Exact Mass259.13
IUPAC Name(2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-1/t7-,8-/m0/s1
InChIKeyMYFMARDICOWMQP-YUMQZZPRSA-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)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]-4-methylpentanoate
CID 6992389
(2S,3S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-methylpentanoate
CID 122198223
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-4-methylpentanoate
CID 6992562
(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate
CID 6998933
(2R)-4-methyl-2-(2-methylpropylcarbamoylamino)pentanoate
CID 7680380
sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate
CID 141395203
(2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate
CID 7529479
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
(2S,4S)-2-azaniumyl-4-methylpentanedioate
CID 6971090
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(4-hydroxy-2-methylbutan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 134820169
2-[[2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
CID 23276218

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate (CID 7009565) is (2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate?
The InChIKey is MYFMARDICOWMQP-YUMQZZPRSA-M. The full InChI is InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-1/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate?
(2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-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)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 7009565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).