(4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid

C12H23N3O4 — CID 178156191

IUPAC(4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
SMILESCN[C@H](CCC(=O)O)C(=O)N[C@@H](C=O)CCCCN
InChIInChI=1S/C12H23N3O4/c1-14-10(5-6-11(17)18)12(19)15-9(8-16)4-2-3-7-13/h8-10,14H,2-7,13H2,1H3,(H,15,19)(H,17,18)/t9-,10-/m1/s1
InChIKeySCBMNJIZUBENTI-NXEZZACHSA-N
MW273.33 g/mol
LogP-0.75
Rot. Bonds11

About (4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid

(4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid (PubChem CID 178156191) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
PubChem CID178156191
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
SMILESCN[C@H](CCC(=O)O)C(=O)N[C@@H](C=O)CCCCN
InChIInChI=1S/C12H23N3O4/c1-14-10(5-6-11(17)18)12(19)15-9(8-16)4-2-3-7-13/h8-10,14H,2-7,13H2,1H3,(H,15,19)(H,17,18)/t9-,10-/m1/s1
InChIKeySCBMNJIZUBENTI-NXEZZACHSA-N
XLogP-0.75
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.75
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'}

Analyze (4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 170734002
(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 89270152
(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 54125890
(4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 22813242
6-amino-2-[[7-amino-3-(methylamino)hept-1-en-2-yl]amino]hexanal
CID 171080465
N-[(2S)-6-amino-1-oxohexan-2-yl]acetamide
CID 18642221
(2R)-2,3-diamino-N-[(2S)-6-amino-1-oxohexan-2-yl]propanamide
CID 87430272
2,6-diamino-N-(5-amino-1-oxopentan-2-yl)hexanamide
CID 123833893
4-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid;ethane
CID 166081986
3-amino-4-[(5-amino-1-oxopentan-2-yl)amino]-4-oxobutanoic acid
CID 123919208
(4S)-4-amino-5-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 91525114
N-(6-amino-1-oxohexan-2-yl)-5-(diaminomethylideneamino)-2-[[2-[[2-(methylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
CID 144640595

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid?
The IUPAC name of (4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid (CID 178156191) is (4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid is CN[C@H](CCC(=O)O)C(=O)N[C@@H](C=O)CCCCN.
What is the InChIKey of (4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid?
The InChIKey is SCBMNJIZUBENTI-NXEZZACHSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-14-10(5-6-11(17)18)12(19)15-9(8-16)4-2-3-7-13/h8-10,14H,2-7,13H2,1H3,(H,15,19)(H,17,18)/t9-,10-/m1/s1.
What are the key properties of (4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid?
(4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.75, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 178156191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).