(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid

C12H21N3O6 — CID 89270152

IUPAC(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
SMILESNCCCC[C@@H](C=O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6/c13-6-2-1-3-8(7-16)14-12(21)15-9(11(19)20)4-5-10(17)18/h7-9H,1-6,13H2,(H,17,18)(H,19,20)(H2,14,15,21)/t8-,9-/m0/s1
InChIKeyXJNWSDLADKYEDZ-IUCAKERBSA-N
MW303.31 g/mol
LogP-0.70
Rot. Bonds11

About (2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 89270152) has the molecular formula C12H21N3O6 and a molecular weight of 303.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
PubChem CID89270152
Molecular FormulaC12H21N3O6
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
SMILESNCCCC[C@@H](C=O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6/c13-6-2-1-3-8(7-16)14-12(21)15-9(11(19)20)4-5-10(17)18/h7-9H,1-6,13H2,(H,17,18)(H,19,20)(H2,14,15,21)/t8-,9-/m0/s1
InChIKeyXJNWSDLADKYEDZ-IUCAKERBSA-N
XLogP-0.70
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 178156191
2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid
CID 134210611
(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 54125890
4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 170734002
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
(2S)-6-amino-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]hexanoic acid
CID 90943768
(2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid
CID 163881420
N-[(2S)-6-amino-1-oxohexan-2-yl]acetamide
CID 18642221
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 177464935
(4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 22813242
(2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide
CID 157420455

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid (CID 89270152) is (2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid is NCCCC[C@@H](C=O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?
The InChIKey is XJNWSDLADKYEDZ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21N3O6/c13-6-2-1-3-8(7-16)14-12(21)15-9(11(19)20)4-5-10(17)18/h7-9H,1-6,13H2,(H,17,18)(H,19,20)(H2,14,15,21)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 303.31 g/mol, XLogP of -0.70, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 89270152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).