(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid

C13H21N3O5 — CID 162474842

IUPAC(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid
SMILESC#CC[C@H](NC(=O)N[C@@H](CCCCNC)C(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-3-6-9(11(17)18)15-13(21)16-10(12(19)20)7-4-5-8-14-2/h1,9-10,14H,4-8H2,2H3,(H,17,18)(H,19,20)(H2,15,16,21)/t9-,10-/m0/s1
InChIKeyJVOFCYYKYLEIME-UWVGGRQHSA-N
MW299.33 g/mol
LogP-0.40
Rot. Bonds10

About (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid

(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid (PubChem CID 162474842) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid
PubChem CID162474842
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid
SMILESC#CC[C@H](NC(=O)N[C@@H](CCCCNC)C(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-3-6-9(11(17)18)15-13(21)16-10(12(19)20)7-4-5-8-14-2/h1,9-10,14H,4-8H2,2H3,(H,17,18)(H,19,20)(H2,15,16,21)/t9-,10-/m0/s1
InChIKeyJVOFCYYKYLEIME-UWVGGRQHSA-N
XLogP-0.40
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(methylamino)-2-(methylcarbamoylamino)hexanoic acid
CID 20593439
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
CID 144767958
2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
CID 106232328
6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
CID 118032738
(2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 107145224
2-(pent-3-ynylcarbamoylamino)pent-4-ynoic acid
CID 116644889
2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
CID 142905874
2-(carbamoylamino)pent-4-ynoic acid
CID 56660957
2-methyl-5-(methylamino)pentanoic acid
CID 59942755
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid
CID 106279306
(2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
CID 107829038

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid (CID 162474842) is (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid is C#CC[C@H](NC(=O)N[C@@H](CCCCNC)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid?
The InChIKey is JVOFCYYKYLEIME-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-3-6-9(11(17)18)15-13(21)16-10(12(19)20)7-4-5-8-14-2/h1,9-10,14H,4-8H2,2H3,(H,17,18)(H,19,20)(H2,15,16,21)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid?
(2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid has a molecular weight of 299.33 g/mol, XLogP of -0.40, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxybut-3-ynyl]carbamoylamino]-6-(methylamino)hexanoic acid is sourced from PubChem (CID 162474842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).