(2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate

C16H20N3O5S- — CID 2220340

IUPAC(2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate
SMILESCC(C)(O)C#Cc1ccc(C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])s1
InChIInChI=1S/C16H21N3O5S/c1-16(2,24)8-7-10-5-6-12(25-10)13(20)19-11(14(21)22)4-3-9-18-15(17)23/h5-6,11,24H,3-4,9H2,1-2H3,(H,19,20)(H,21,22)(H3,17,18,23)/p-1/t11-/m0/s1
InChIKeyBIFRHHQKSGTYHJ-NSHDSACASA-M
MW366.42 g/mol
LogP-0.83
Rot. Bonds7

About (2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate

(2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate (PubChem CID 2220340) has the molecular formula C16H20N3O5S- and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate
PubChem CID2220340
Molecular FormulaC16H20N3O5S-
Molecular Weight366.42 g/mol
Exact Mass366.11
IUPAC Name(2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate
SMILESCC(C)(O)C#Cc1ccc(C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])s1
InChIInChI=1S/C16H21N3O5S/c1-16(2,24)8-7-10-5-6-12(25-10)13(20)19-11(14(21)22)4-3-9-18-15(17)23/h5-6,11,24H,3-4,9H2,1-2H3,(H,19,20)(H,21,22)(H3,17,18,23)/p-1/t11-/m0/s1
InChIKeyBIFRHHQKSGTYHJ-NSHDSACASA-M
XLogP-0.83
TPSA144.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate?
The IUPAC name of (2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate (CID 2220340) is (2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate is CC(C)(O)C#Cc1ccc(C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])s1.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate?
The InChIKey is BIFRHHQKSGTYHJ-NSHDSACASA-M. The full InChI is InChI=1S/C16H21N3O5S/c1-16(2,24)8-7-10-5-6-12(25-10)13(20)19-11(14(21)22)4-3-9-18-15(17)23/h5-6,11,24H,3-4,9H2,1-2H3,(H,19,20)(H,21,22)(H3,17,18,23)/p-1/t11-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate?
(2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate has a molecular weight of 366.42 g/mol, XLogP of -0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]pentanoate is sourced from PubChem (CID 2220340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).