(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid

C11H19N3O5 — CID 55003085

IUPAC(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCC(=O)N1CCCN(C(=O)N[C@@H](CO)C(=O)O)CC1
InChIInChI=1S/C11H19N3O5/c1-8(16)13-3-2-4-14(6-5-13)11(19)12-9(7-15)10(17)18/h9,15H,2-7H2,1H3,(H,12,19)(H,17,18)/t9-/m0/s1
InChIKeyUEYQONNVCSUSKA-VIFPVBQESA-N
MW273.29 g/mol
LogP-1.30
Rot. Bonds3

About (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid

(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid (PubChem CID 55003085) has the molecular formula C11H19N3O5 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid
PubChem CID55003085
Molecular FormulaC11H19N3O5
Molecular Weight273.29 g/mol
Exact Mass273.13
IUPAC Name(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCC(=O)N1CCCN(C(=O)N[C@@H](CO)C(=O)O)CC1
InChIInChI=1S/C11H19N3O5/c1-8(16)13-3-2-4-14(6-5-13)11(19)12-9(7-15)10(17)18/h9,15H,2-7H2,1H3,(H,12,19)(H,17,18)/t9-/m0/s1
InChIKeyUEYQONNVCSUSKA-VIFPVBQESA-N
XLogP-1.30
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107566616
(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
(2R)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 80757592
3-hydroxy-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 81115681
3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 55003133
3-hydroxy-2-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 106836832
(2S)-2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)-3-hydroxypropanoic acid
CID 115560817
2-(azepane-1-carbonylamino)-3-methoxypropanoic acid
CID 81077084
3-hydroxy-2-[(3-hydroxypiperidine-1-carbonyl)amino]propanoic acid
CID 61439141
(2S)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 62969693
(2R)-3-hydroxy-2-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]propanoic acid
CID 80756389

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid (CID 55003085) is (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid is CC(=O)N1CCCN(C(=O)N[C@@H](CO)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid?
The InChIKey is UEYQONNVCSUSKA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19N3O5/c1-8(16)13-3-2-4-14(6-5-13)11(19)12-9(7-15)10(17)18/h9,15H,2-7H2,1H3,(H,12,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid?
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid has a molecular weight of 273.29 g/mol, XLogP of -1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 55003085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).