(2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

C25H30N4O5S — CID 69490671

IUPAC(2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(CCC/C=C/c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)s1)NC1=NCCCN1
InChIInChI=1S/C25H30N4O5S/c30-22(29-24-26-14-7-15-27-24)11-6-2-5-10-19-12-13-20(35-19)16-21(23(31)32)28-25(33)34-17-18-8-3-1-4-9-18/h1,3-5,8-10,12-13,21H,2,6-7,11,14-17H2,(H,28,33)(H,31,32)(H2,26,27,29,30)/b10-5+/t21-/m0/s1
InChIKeyPVXJERGVZJYBBE-XFYVYHTKSA-N
MW498.61 g/mol
LogP3.32
Rot. Bonds11

About (2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 69490671) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is (2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID69490671
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name(2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(CCC/C=C/c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)s1)NC1=NCCCN1
InChIInChI=1S/C25H30N4O5S/c30-22(29-24-26-14-7-15-27-24)11-6-2-5-10-19-12-13-20(35-19)16-21(23(31)32)28-25(33)34-17-18-8-3-1-4-9-18/h1,3-5,8-10,12-13,21H,2,6-7,11,14-17H2,(H,28,33)(H,31,32)(H2,26,27,29,30)/b10-5+/t21-/m0/s1
InChIKeyPVXJERGVZJYBBE-XFYVYHTKSA-N
XLogP3.32
TPSA129.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pent-1-enyl]thiophen-2-yl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 69490672
(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]propanoic acid
CID 15491208
3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid
CID 71200772
3-(5-ethylthiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103666164
3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 23508051
(2S)-3-[formyl-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 90819488
(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid
CID 58801080
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid
CID 21083558
3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103822530
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 167714561

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 69490671) is (2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(CCC/C=C/c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)s1)NC1=NCCCN1.
What is the InChIKey of (2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is PVXJERGVZJYBBE-XFYVYHTKSA-N. The full InChI is InChI=1S/C25H30N4O5S/c30-22(29-24-26-14-7-15-27-24)11-6-2-5-10-19-12-13-20(35-19)16-21(23(31)32)28-25(33)34-17-18-8-3-1-4-9-18/h1,3-5,8-10,12-13,21H,2,6-7,11,14-17H2,(H,28,33)(H,31,32)(H2,26,27,29,30)/b10-5+/t21-/m0/s1.
What are the key properties of (2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 498.61 g/mol, XLogP of 3.32, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 69490671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).