[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate

C15H23N3O4 — CID 87525392

IUPAC[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate
SMILESCN[C@@H](Cc1ccc(O)cc1)C(=O)OC(=O)[C@@H](N)CCCN
InChIInChI=1S/C15H23N3O4/c1-18-13(9-10-4-6-11(19)7-5-10)15(21)22-14(20)12(17)3-2-8-16/h4-7,12-13,18-19H,2-3,8-9,16-17H2,1H3/t12-,13-/m0/s1
InChIKeyFYDHTLCOQJTNIG-STQMWFEESA-N
MW309.37 g/mol
LogP-0.34
Rot. Bonds8

About [(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate

[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate (PubChem CID 87525392) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is [(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate.

Molecular Properties

Compound Name[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate
PubChem CID87525392
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate
SMILESCN[C@@H](Cc1ccc(O)cc1)C(=O)OC(=O)[C@@H](N)CCCN
InChIInChI=1S/C15H23N3O4/c1-18-13(9-10-4-6-11(19)7-5-10)15(21)22-14(20)12(17)3-2-8-16/h4-7,12-13,18-19H,2-3,8-9,16-17H2,1H3/t12-,13-/m0/s1
InChIKeyFYDHTLCOQJTNIG-STQMWFEESA-N
XLogP-0.34
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate
CID 57072331
[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate
CID 57233650
octan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoate
CID 70400209
acetyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 22287971
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145456573
acetyl 2-(hydroxyamino)-3-(4-hydroxyphenyl)propanoate
CID 89373373
(2R)-2-amino-N-(4-aminobutyl)-3-(4-hydroxyphenyl)propanamide
CID 104904980
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 10159199
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18306642
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18306634

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate?
The IUPAC name of [(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate (CID 87525392) is [(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate.
What is the SMILES notation for [(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate?
The canonical SMILES for [(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate is CN[C@@H](Cc1ccc(O)cc1)C(=O)OC(=O)[C@@H](N)CCCN.
What is the InChIKey of [(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate?
The InChIKey is FYDHTLCOQJTNIG-STQMWFEESA-N. The full InChI is InChI=1S/C15H23N3O4/c1-18-13(9-10-4-6-11(19)7-5-10)15(21)22-14(20)12(17)3-2-8-16/h4-7,12-13,18-19H,2-3,8-9,16-17H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate?
[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate has a molecular weight of 309.37 g/mol, XLogP of -0.34, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate is sourced from PubChem (CID 87525392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).