(2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate

C13H19N5O4 — CID 175324960

IUPAC(2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESC=C(C)C(=O)NOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCN
InChIInChI=1S/C13H19N5O4/c1-8(2)12(20)18-22-13(21)10(17-11(19)3-4-14)5-9-6-15-7-16-9/h6-7,10H,1,3-5,14H2,2H3,(H,15,16)(H,17,19)(H,18,20)/t10-/m0/s1
InChIKeyJEWAALFYMAPAIF-JTQLQIEISA-N
MW309.33 g/mol
LogP-1.06
Rot. Bonds7

About (2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate

(2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate (PubChem CID 175324960) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is (2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name(2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate
PubChem CID175324960
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name(2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESC=C(C)C(=O)NOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCN
InChIInChI=1S/C13H19N5O4/c1-8(2)12(20)18-22-13(21)10(17-11(19)3-4-14)5-9-6-15-7-16-9/h6-7,10H,1,3-5,14H2,2H3,(H,15,16)(H,17,19)(H,18,20)/t10-/m0/s1
InChIKeyJEWAALFYMAPAIF-JTQLQIEISA-N
XLogP-1.06
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate
CID 87745263
O-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate
CID 140787071
(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
CID 50942618
N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-3-(prop-1-en-2-ylamino)propanamide
CID 153381551
3-amino-N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]propanamide
CID 53261870
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71587844
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate
CID 66571938
2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanamide
CID 102010308
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 139763965

Frequently Asked Questions

What is the IUPAC name of (2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of (2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate (CID 175324960) is (2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for (2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for (2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate is C=C(C)C(=O)NOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCN.
What is the InChIKey of (2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is JEWAALFYMAPAIF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N5O4/c1-8(2)12(20)18-22-13(21)10(17-11(19)3-4-14)5-9-6-15-7-16-9/h6-7,10H,1,3-5,14H2,2H3,(H,15,16)(H,17,19)(H,18,20)/t10-/m0/s1.
What are the key properties of (2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate?
(2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 309.33 g/mol, XLogP of -1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 175324960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).