[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate

C10H17N5O3 — CID 88654135

IUPAC[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate
SMILESNCCC(N)C(=O)OC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C10H17N5O3/c11-2-1-7(12)9(16)18-10(17)8(13)3-6-4-14-5-15-6/h4-5,7-8H,1-3,11-13H2,(H,14,15)/t7?,8-/m0/s1
InChIKeyFZDQQKIFTVXVPI-MQWKRIRWSA-N
MW255.28 g/mol
LogP-1.97
Rot. Bonds6

About [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate

[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate (PubChem CID 88654135) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate
PubChem CID88654135
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate
SMILESNCCC(N)C(=O)OC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C10H17N5O3/c11-2-1-7(12)9(16)18-10(17)8(13)3-6-4-14-5-15-6/h4-5,7-8H,1-3,11-13H2,(H,14,15)/t7?,8-/m0/s1
InChIKeyFZDQQKIFTVXVPI-MQWKRIRWSA-N
XLogP-1.97
TPSA150.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
[(2S)-2-aminopropanoyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57177492
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385
nitroso (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 87399631
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
(2S,5S)-2,5,9-triamino-1-(1H-imidazol-5-yl)nonane-3,4-dione
CID 57187110
(4-chlorophenyl)methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104894908
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate?
The IUPAC name of [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate (CID 88654135) is [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate.
What is the SMILES notation for [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate?
The canonical SMILES for [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate is NCCC(N)C(=O)OC(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate?
The InChIKey is FZDQQKIFTVXVPI-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H17N5O3/c11-2-1-7(12)9(16)18-10(17)8(13)3-6-4-14-5-15-6/h4-5,7-8H,1-3,11-13H2,(H,14,15)/t7?,8-/m0/s1.
What are the key properties of [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate?
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate has a molecular weight of 255.28 g/mol, XLogP of -1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2,4-diaminobutanoate is sourced from PubChem (CID 88654135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).