(2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid

C16H26N6O5 — CID 118183250

IUPAC(2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid
SMILESC=CCOC(=O)N[C@H](c1cn([C@@H](CCCNC(N)=O)C(=O)O)nn1)C(C)C
InChIInChI=1S/C16H26N6O5/c1-4-8-27-16(26)19-13(10(2)3)11-9-22(21-20-11)12(14(23)24)6-5-7-18-15(17)25/h4,9-10,12-13H,1,5-8H2,2-3H3,(H,19,26)(H,23,24)(H3,17,18,25)/t12-,13-/m0/s1
InChIKeyRTIYQOZMTURSDU-STQMWFEESA-N
MW382.42 g/mol
LogP0.96
Rot. Bonds11

About (2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid

(2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid (PubChem CID 118183250) has the molecular formula C16H26N6O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid
PubChem CID118183250
Molecular FormulaC16H26N6O5
Molecular Weight382.42 g/mol
Exact Mass382.20
IUPAC Name(2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid
SMILESC=CCOC(=O)N[C@H](c1cn([C@@H](CCCNC(N)=O)C(=O)O)nn1)C(C)C
InChIInChI=1S/C16H26N6O5/c1-4-8-27-16(26)19-13(10(2)3)11-9-22(21-20-11)12(14(23)24)6-5-7-18-15(17)25/h4,9-10,12-13H,1,5-8H2,2-3H3,(H,19,26)(H,23,24)(H3,17,18,25)/t12-,13-/m0/s1
InChIKeyRTIYQOZMTURSDU-STQMWFEESA-N
XLogP0.96
TPSA161.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid
CID 134940631
(2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoic acid
CID 118184267
(2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid
CID 122577469
(2S)-5-(carbamoylamino)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]pentanoic acid
CID 122577476
(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-cyclopropylethyl]triazol-1-yl]pentanoic acid
CID 122577480
(2S)-5-(carbamoylamino)-2-[4-[(2S)-hexan-2-yl]triazol-1-yl]pentanoic acid
CID 122577485
(2S)-5-(carbamoylamino)-2-[4-[(2S)-4-methylpentan-2-yl]triazol-1-yl]pentanoic acid
CID 122577503
5-(Carbamoylamino)-2-[4-[2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid
CID 123405412
5-(Carbamoylamino)-2-(4-hexan-2-yltriazol-1-yl)pentanoic acid
CID 123777909
methyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate
CID 138483297
3-Amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid
CID 147579685
(2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid
CID 157099280

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid (CID 118183250) is (2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid is C=CCOC(=O)N[C@H](c1cn([C@@H](CCCNC(N)=O)C(=O)O)nn1)C(C)C.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid?
The InChIKey is RTIYQOZMTURSDU-STQMWFEESA-N. The full InChI is InChI=1S/C16H26N6O5/c1-4-8-27-16(26)19-13(10(2)3)11-9-22(21-20-11)12(14(23)24)6-5-7-18-15(17)25/h4,9-10,12-13H,1,5-8H2,2-3H3,(H,19,26)(H,23,24)(H3,17,18,25)/t12-,13-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid?
(2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid has a molecular weight of 382.42 g/mol, XLogP of 0.96, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(prop-2-enoxycarbonylamino)propyl]triazol-1-yl]pentanoic acid is sourced from PubChem (CID 118183250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).