3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid

C14H28BN3O4 — CID 54565022

IUPAC3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid
SMILESC=C(C)NCCCCCC(=O)N(C)C(CNB(C)O)C(=O)O
InChIInChI=1S/C14H28BN3O4/c1-11(2)16-9-7-5-6-8-13(19)18(4)12(14(20)21)10-17-15(3)22/h12,16-17,22H,1,5-10H2,2-4H3,(H,20,21)
InChIKeyCQRYJQHSJROCBB-UHFFFAOYSA-N
MW313.21 g/mol
LogP0.28
Rot. Bonds12

About 3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid

3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid (PubChem CID 54565022) has the molecular formula C14H28BN3O4 and a molecular weight of 313.21 g/mol. Its IUPAC name is 3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid
PubChem CID54565022
Molecular FormulaC14H28BN3O4
Molecular Weight313.21 g/mol
Exact Mass313.22
IUPAC Name3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid
SMILESC=C(C)NCCCCCC(=O)N(C)C(CNB(C)O)C(=O)O
InChIInChI=1S/C14H28BN3O4/c1-11(2)16-9-7-5-6-8-13(19)18(4)12(14(20)21)10-17-15(3)22/h12,16-17,22H,1,5-10H2,2-4H3,(H,20,21)
InChIKeyCQRYJQHSJROCBB-UHFFFAOYSA-N
XLogP0.28
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic 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

2-[6-acetamidohexanoyl(methyl)amino]propanoic acid
CID 55096871
2-[methyl(tetradecanoyl)amino]pentanoic acid
CID 175341012
trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium
CID 153363417
N-(4-methylpentyl)-9-(prop-1-en-2-ylamino)nonanamide
CID 168959940
(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid
CID 10945558
N-methyl-N-[1-[3-(methylamino)propylamino]-1,4-dioxopentan-2-yl]heptanamide
CID 171836170
[5-(dimethylamino)-5-oxopentyl]carbamic acid
CID 87506215
(2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 22811828
N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide
CID 142314206
N-butyl-2-[methyl(4-oxopentanoyl)amino]-4-oxopentanamide
CID 159896807
4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid
CID 123487806
3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid
CID 60831935

Frequently Asked Questions

What is the IUPAC name of 3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid?
The IUPAC name of 3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid (CID 54565022) is 3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid is C=C(C)NCCCCCC(=O)N(C)C(CNB(C)O)C(=O)O.
What is the InChIKey of 3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid?
The InChIKey is CQRYJQHSJROCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BN3O4/c1-11(2)16-9-7-5-6-8-13(19)18(4)12(14(20)21)10-17-15(3)22/h12,16-17,22H,1,5-10H2,2-4H3,(H,20,21).
What are the key properties of 3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid?
3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid has a molecular weight of 313.21 g/mol, XLogP of 0.28, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid is sourced from PubChem (CID 54565022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).