(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid

C18H29N5O9 — CID 70284210

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C5H10N2O3.C4H8N2O3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;6-3(5(9)10)1-2-4(7)8;5-2(4(8)9)1-3(6)7/h1-4,8,11H,5,10H2,(H,12,13);3H,1-2,6H2,(H2,7,8)(H,9,10);2H,1,5H2,(H2,6,7)(H,8,9)/t8-;3-;2-/m000/s1
InChIKeyQKHAGVJXAGCVGT-QIKNFSLBSA-N
MW459.46 g/mol
LogP-2.72
Rot. Bonds10

About (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid (PubChem CID 70284210) has the molecular formula C18H29N5O9 and a molecular weight of 459.46 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
PubChem CID70284210
Molecular FormulaC18H29N5O9
Molecular Weight459.46 g/mol
Exact Mass459.20
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C5H10N2O3.C4H8N2O3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;6-3(5(9)10)1-2-4(7)8;5-2(4(8)9)1-3(6)7/h1-4,8,11H,5,10H2,(H,12,13);3H,1-2,6H2,(H2,7,8)(H,9,10);2H,1,5H2,(H2,6,7)(H,8,9)/t8-;3-;2-/m000/s1
InChIKeyQKHAGVJXAGCVGT-QIKNFSLBSA-N
XLogP-2.72
TPSA296.37 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 5-2.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;bis((2S)-2,5-diamino-5-oxopentanoic acid)
CID 23525132
bis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid
CID 67572518
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174518472
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 57368433
2-aminoacetic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 173056253
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174159961
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid (CID 70284210) is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid is NC(=O)CC[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid?
The InChIKey is QKHAGVJXAGCVGT-QIKNFSLBSA-N. The full InChI is InChI=1S/C9H11NO3.C5H10N2O3.C4H8N2O3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;6-3(5(9)10)1-2-4(7)8;5-2(4(8)9)1-3(6)7/h1-4,8,11H,5,10H2,(H,12,13);3H,1-2,6H2,(H2,7,8)(H,9,10);2H,1,5H2,(H2,6,7)(H,8,9)/t8-;3-;2-/m000/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid?
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid has a molecular weight of 459.46 g/mol, XLogP of -2.72, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid is sourced from PubChem (CID 70284210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).