(2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide

C12H17N3O4 — CID 174779620

IUPAC(2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide
SMILESNC(=O)C[C@H](N)C(=O)N(CCO)c1ccc(O)cc1
InChIInChI=1S/C12H17N3O4/c13-10(7-11(14)18)12(19)15(5-6-16)8-1-3-9(17)4-2-8/h1-4,10,16-17H,5-7,13H2,(H2,14,18)/t10-/m0/s1
InChIKeyFSDDKKXQEJFCPO-JTQLQIEISA-N
MW267.29 g/mol
LogP-1.08
Rot. Bonds6

About (2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide

(2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide (PubChem CID 174779620) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide
PubChem CID174779620
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name(2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide
SMILESNC(=O)C[C@H](N)C(=O)N(CCO)c1ccc(O)cc1
InChIInChI=1S/C12H17N3O4/c13-10(7-11(14)18)12(19)15(5-6-16)8-1-3-9(17)4-2-8/h1-4,10,16-17H,5-7,13H2,(H2,14,18)/t10-/m0/s1
InChIKeyFSDDKKXQEJFCPO-JTQLQIEISA-N
XLogP-1.08
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-4-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid
CID 174511333
(2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid
CID 146355907
2-[N-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyanilino]acetic acid
CID 61235432
3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid
CID 64897103
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)-N-propylpropanamide
CID 61163358
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174518472
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)-N-propan-2-ylpropanamide
CID 61156291
(2S)-2-(N-ethyl-4-hydroxyanilino)butanediamide
CID 174643242
2-amino-N-(4-hydroxyphenyl)-N-methylbutanamide
CID 107734416
3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid
CID 61162424
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 70284210
3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid
CID 64894572

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide?
The IUPAC name of (2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide (CID 174779620) is (2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide.
What is the SMILES notation for (2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide?
The canonical SMILES for (2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide is NC(=O)C[C@H](N)C(=O)N(CCO)c1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide?
The InChIKey is FSDDKKXQEJFCPO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O4/c13-10(7-11(14)18)12(19)15(5-6-16)8-1-3-9(17)4-2-8/h1-4,10,16-17H,5-7,13H2,(H2,14,18)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide?
(2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide has a molecular weight of 267.29 g/mol, XLogP of -1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-hydroxyethyl)-N-(4-hydroxyphenyl)butanediamide is sourced from PubChem (CID 174779620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).