3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid

C13H27N4O6P — CID 54114597

IUPAC3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid
SMILESCCC[C@H](N)C(=O)NC(CC(=O)O)P(=O)(O)C(C)NC(=O)[C@H](C)N
InChIInChI=1S/C13H27N4O6P/c1-4-5-9(15)13(21)17-10(6-11(18)19)24(22,23)8(3)16-12(20)7(2)14/h7-10H,4-6,14-15H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t7-,8?,9-,10?/m0/s1
InChIKeyNJLUTHLWFNZHER-FMLYDFSMSA-N
MW366.36 g/mol
LogP-0.89
Rot. Bonds10

About 3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid

3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid (PubChem CID 54114597) has the molecular formula C13H27N4O6P and a molecular weight of 366.36 g/mol. Its IUPAC name is 3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid
PubChem CID54114597
Molecular FormulaC13H27N4O6P
Molecular Weight366.36 g/mol
Exact Mass366.17
IUPAC Name3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid
SMILESCCC[C@H](N)C(=O)NC(CC(=O)O)P(=O)(O)C(C)NC(=O)[C@H](C)N
InChIInChI=1S/C13H27N4O6P/c1-4-5-9(15)13(21)17-10(6-11(18)19)24(22,23)8(3)16-12(20)7(2)14/h7-10H,4-6,14-15H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t7-,8?,9-,10?/m0/s1
InChIKeyNJLUTHLWFNZHER-FMLYDFSMSA-N
XLogP-0.89
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.36
LogP ≤ 5-0.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid with MolForge

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Related Compounds

[(4S)-4-amino-1-[[(2S)-2-aminopropanoyl]amino]-3-oxoheptyl]phosphonic acid
CID 151888138
3-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoic acid
CID 107570372
1-[[(2R)-2-aminopropanoyl]amino]propylphosphonic acid
CID 11820419
1-[[(2R)-2-(2-aminopentanoylamino)-3-chloropropanoyl]amino]ethylphosphonic acid;ethane;methanol
CID 144923636
1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid
CID 12757031
3-[[(2R)-2-aminopentanoyl]amino]-5,5-dimethylhexanoic acid
CID 107570673
(2S)-2-amino-N-hexan-3-ylpentanamide
CID 107569552
2-amino-N-(3-methylbutan-2-yl)pentanamide
CID 43650228
(2S)-2-amino-N-octan-4-ylpropanamide;hydrochloride
CID 119342416
(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
methyl (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-methylbutanoate
CID 107568571
3-[[(2S)-2-aminopentanoyl]amino]-3-cyclopropylpropanoic acid
CID 103870481

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid?
The IUPAC name of 3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid (CID 54114597) is 3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid is CCC[C@H](N)C(=O)NC(CC(=O)O)P(=O)(O)C(C)NC(=O)[C@H](C)N.
What is the InChIKey of 3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid?
The InChIKey is NJLUTHLWFNZHER-FMLYDFSMSA-N. The full InChI is InChI=1S/C13H27N4O6P/c1-4-5-9(15)13(21)17-10(6-11(18)19)24(22,23)8(3)16-12(20)7(2)14/h7-10H,4-6,14-15H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t7-,8?,9-,10?/m0/s1.
What are the key properties of 3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid?
3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid has a molecular weight of 366.36 g/mol, XLogP of -0.89, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-aminopentanoyl]amino]-3-[1-[[(2S)-2-aminopropanoyl]amino]ethyl-hydroxyphosphoryl]propanoic acid is sourced from PubChem (CID 54114597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).