2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid

C12H23N3O5 — CID 107223998

IUPAC2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)N1CCCN(CCO)CC1)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-12(20,10(17)18)9-13-11(19)15-4-2-3-14(5-6-15)7-8-16/h16,20H,2-9H2,1H3,(H,13,19)(H,17,18)
InChIKeyJTYLVHWCLBVGHB-UHFFFAOYSA-N
MW289.33 g/mol
LogP-1.47
Rot. Bonds5

About 2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid

2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 107223998) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid
PubChem CID107223998
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)N1CCCN(CCO)CC1)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-12(20,10(17)18)9-13-11(19)15-4-2-3-14(5-6-15)7-8-16/h16,20H,2-9H2,1H3,(H,13,19)(H,17,18)
InChIKeyJTYLVHWCLBVGHB-UHFFFAOYSA-N
XLogP-1.47
TPSA113.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepane-1-carbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66173450
2-hydroxy-2-methyl-3-(piperazine-1-carbonylamino)propanoic acid
CID 66177206
2-hydroxy-2-methyl-3-(morpholine-4-carbonylamino)propanoic acid
CID 66173250
2-hydroxy-2-methyl-3-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid
CID 66174891
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107214384
2-[2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]ethoxy]acetic acid
CID 107224020
3-[(3,5-dimethylpiperidine-1-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66174638
N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 63309757
3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 66001998
3-[(3-ethylpiperidine-1-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66176994
2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823976
N-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxamide
CID 78951144

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid (CID 107223998) is 2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid is CC(O)(CNC(=O)N1CCCN(CCO)CC1)C(=O)O.
What is the InChIKey of 2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is JTYLVHWCLBVGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5/c1-12(20,10(17)18)9-13-11(19)15-4-2-3-14(5-6-15)7-8-16/h16,20H,2-9H2,1H3,(H,13,19)(H,17,18).
What are the key properties of 2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid?
2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 289.33 g/mol, XLogP of -1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 107223998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).