(2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid

C12H22N2O5 — CID 61160968

IUPAC(2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid
SMILESCC(C)NCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-8(2)13-7-3-4-10(15)14-9(12(18)19)5-6-11(16)17/h8-9,13H,3-7H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyOBEACZRBKGFUIZ-VIFPVBQESA-N
MW274.32 g/mol
LogP0.20
Rot. Bonds10

About (2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid

(2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid (PubChem CID 61160968) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid
PubChem CID61160968
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid
SMILESCC(C)NCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-8(2)13-7-3-4-10(15)14-9(12(18)19)5-6-11(16)17/h8-9,13H,3-7H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyOBEACZRBKGFUIZ-VIFPVBQESA-N
XLogP0.20
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid
CID 61160086
(2R)-2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid
CID 107565030
3-hydroxy-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61157375
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid (CID 61160968) is (2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid is CC(C)NCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid?
The InChIKey is OBEACZRBKGFUIZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O5/c1-8(2)13-7-3-4-10(15)14-9(12(18)19)5-6-11(16)17/h8-9,13H,3-7H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid?
(2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid has a molecular weight of 274.32 g/mol, XLogP of 0.20, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid is sourced from PubChem (CID 61160968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).