(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid

C11H21N3O4 — CID 54125890

IUPAC(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
SMILESNCCCC[C@H](N)C(=O)N[C@H](C=O)CCC(=O)O
InChIInChI=1S/C11H21N3O4/c12-6-2-1-3-9(13)11(18)14-8(7-15)4-5-10(16)17/h7-9H,1-6,12-13H2,(H,14,18)(H,16,17)/t8-,9-/m0/s1
InChIKeyCBEDKYAKDKQNII-IUCAKERBSA-N
MW259.31 g/mol
LogP-1.01
Rot. Bonds10

About (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid (PubChem CID 54125890) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
PubChem CID54125890
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
SMILESNCCCC[C@H](N)C(=O)N[C@H](C=O)CCC(=O)O
InChIInChI=1S/C11H21N3O4/c12-6-2-1-3-9(13)11(18)14-8(7-15)4-5-10(16)17/h7-9H,1-6,12-13H2,(H,14,18)(H,16,17)/t8-,9-/m0/s1
InChIKeyCBEDKYAKDKQNII-IUCAKERBSA-N
XLogP-1.01
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
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

2,6-diamino-N-(5-amino-1-oxopentan-2-yl)hexanamide
CID 123833893
(2R)-2,3-diamino-N-[(2S)-6-amino-1-oxohexan-2-yl]propanamide
CID 87430272
3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid
CID 123919208
(2S)-2,6-diamino-N-[(2S)-4-methyl-1-oxopentan-2-yl]hexanamide
CID 54330338
(4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 178156191
(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-[[(2R)-2-amino-4-carboxybutanoyl]amino]hexanoic acid
CID 90943768
2,6-diamino-N-[2-[(6-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]hexanamide
CID 169185476
(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 89270152
(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)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 11000252
(4R)-4-(3-aminopropanoylamino)-5-oxopentanoic acid
CID 122462104

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid (CID 54125890) is (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid is NCCCC[C@H](N)C(=O)N[C@H](C=O)CCC(=O)O.
What is the InChIKey of (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid?
The InChIKey is CBEDKYAKDKQNII-IUCAKERBSA-N. The full InChI is InChI=1S/C11H21N3O4/c12-6-2-1-3-9(13)11(18)14-8(7-15)4-5-10(16)17/h7-9H,1-6,12-13H2,(H,14,18)(H,16,17)/t8-,9-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 259.31 g/mol, XLogP of -1.01, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 54125890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).