(2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C13H21N5O3 — CID 62838893

IUPAC(2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CN1CCCNCC1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H21N5O3/c19-12(8-18-4-1-2-14-3-5-18)17-11(13(20)21)6-10-7-15-9-16-10/h7,9,11,14H,1-6,8H2,(H,15,16)(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyUKKXBIIGRKKIKY-NSHDSACASA-N
MW295.34 g/mol
LogP-1.18
Rot. Bonds6

About (2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 62838893) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID62838893
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name(2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(CN1CCCNCC1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H21N5O3/c19-12(8-18-4-1-2-14-3-5-18)17-11(13(20)21)6-10-7-15-9-16-10/h7,9,11,14H,1-6,8H2,(H,15,16)(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyUKKXBIIGRKKIKY-NSHDSACASA-N
XLogP-1.18
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 62838893) is (2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(CN1CCCNCC1)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is UKKXBIIGRKKIKY-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N5O3/c19-12(8-18-4-1-2-14-3-5-18)17-11(13(20)21)6-10-7-15-9-16-10/h7,9,11,14H,1-6,8H2,(H,15,16)(H,17,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 295.34 g/mol, XLogP of -1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 62838893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).