(2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid

C12H22N2O4 — CID 114005640

IUPAC(2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
SMILESCC1CCCN(C(=O)N[C@H](CCO)C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-9-3-2-6-14(7-4-9)12(18)13-10(5-8-15)11(16)17/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17)/t9?,10-/m1/s1
InChIKeyXKEYXSYHNPDJRN-QVDQXJPCSA-N
MW258.32 g/mol
LogP0.65
Rot. Bonds4

About (2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid

(2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid (PubChem CID 114005640) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
PubChem CID114005640
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
SMILESCC1CCCN(C(=O)N[C@H](CCO)C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-9-3-2-6-14(7-4-9)12(18)13-10(5-8-15)11(16)17/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17)/t9?,10-/m1/s1
InChIKeyXKEYXSYHNPDJRN-QVDQXJPCSA-N
XLogP0.65
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid
CID 107566997
(2R)-3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 80750387
3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61188214
4-hydroxy-2-[(3-hydroxypiperidine-1-carbonyl)amino]butanoic acid
CID 61439608
5-amino-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 61188573
(2R)-4-hydroxy-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 107826333
5-methoxy-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 82787410
(2R)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 107825829
(2S)-4-hydroxy-2-[(4-propylpiperidine-1-carbonyl)amino]butanoic acid
CID 107827463
4-hydroxy-2-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 63977875
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-hydroxybutanoic acid
CID 63154911
(2S)-4-hydroxy-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]butanoic acid
CID 107827615

Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid (CID 114005640) is (2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid is CC1CCCN(C(=O)N[C@H](CCO)C(=O)O)CC1.
What is the InChIKey of (2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is XKEYXSYHNPDJRN-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9-3-2-6-14(7-4-9)12(18)13-10(5-8-15)11(16)17/h9-10,15H,2-8H2,1H3,(H,13,18)(H,16,17)/t9?,10-/m1/s1.
What are the key properties of (2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
(2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 114005640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).