(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid

C14H24N2O7 — CID 122459715

IUPAC(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid
SMILESCCCCCN(C(=O)[C@@H](N)CCC(=O)O)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C14H24N2O7/c1-2-3-4-7-16(10(14(22)23)8-12(19)20)13(21)9(15)5-6-11(17)18/h9-10H,2-8,15H2,1H3,(H,17,18)(H,19,20)(H,22,23)/t9-,10-/m0/s1
InChIKeyWFLYCWORZIHGGF-UWVGGRQHSA-N
MW332.35 g/mol
LogP0.13
Rot. Bonds12

About (2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid

(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid (PubChem CID 122459715) has the molecular formula C14H24N2O7 and a molecular weight of 332.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid
PubChem CID122459715
Molecular FormulaC14H24N2O7
Molecular Weight332.35 g/mol
Exact Mass332.16
IUPAC Name(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid
SMILESCCCCCN(C(=O)[C@@H](N)CCC(=O)O)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C14H24N2O7/c1-2-3-4-7-16(10(14(22)23)8-12(19)20)13(21)9(15)5-6-11(17)18/h9-10H,2-8,15H2,1H3,(H,17,18)(H,19,20)(H,22,23)/t9-,10-/m0/s1
InChIKeyWFLYCWORZIHGGF-UWVGGRQHSA-N
XLogP0.13
TPSA158.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-oxo-5-[propan-2-yl(propyl)amino]pentanoic acid
CID 64896188
2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid
CID 175480965
sodium;2-[(4-amino-4-oxo-2-sulfobutanoyl)-octadecylamino]butanedioic acid;hydride
CID 173398548
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
(2S)-2-aminohexanoic acid;(2S)-2-aminopentanedioic acid
CID 87638695
(2S)-2-amino-N-butan-2-yl-N-butylpentanamide
CID 107568931
(2S)-2-aminobutanedioic acid;dodecanoic acid
CID 131742199
2-amino-N-pentyl-4-phenyl-N-propan-2-ylbutanamide
CID 114926657
(2S)-2-amino-5-[decyl(hydroxy)amino]-5-oxopentanoic acid
CID 122661967
2-[2-carboxyethyl(hexyl)amino]pentanoic acid
CID 82328380
deuteriomethane;4-(didodecylamino)-5-oxohexanoic acid;3-(didodecylamino)-4-oxopentanoic acid;methane
CID 159813060
(2R)-2-amino-N,N-dipentylpentanamide
CID 93372351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid (CID 122459715) is (2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid is CCCCCN(C(=O)[C@@H](N)CCC(=O)O)[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid?
The InChIKey is WFLYCWORZIHGGF-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H24N2O7/c1-2-3-4-7-16(10(14(22)23)8-12(19)20)13(21)9(15)5-6-11(17)18/h9-10H,2-8,15H2,1H3,(H,17,18)(H,19,20)(H,22,23)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid?
(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid has a molecular weight of 332.35 g/mol, XLogP of 0.13, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid is sourced from PubChem (CID 122459715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).