About (2S)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enyl]amino]-4-methylpentanoic acid
(2S)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enyl]amino]-4-methylpentanoic acid (PubChem CID 67370678) has the molecular formula C21H25FN4O4S
and a molecular weight of 448.52 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enyl]amino]-4-methylpentanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enyl]amino]-4-methylpentanoic acid |
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| PubChem CID | 67370678 |
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| Molecular Formula | C21H25FN4O4S |
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| Molecular Weight | 448.52 g/mol |
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| Exact Mass | 448.16 |
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| IUPAC Name | (2S)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enyl]amino]-4-methylpentanoic acid |
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| SMILES | CC(C)C[C@H](NC/C=C/c1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(F)c1)C(=O)O |
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| InChI | InChI=1S/C21H25FN4O4S/c1-11(2)8-16(20(28)29)25-7-3-4-12-5-6-13(15(22)9-12)17-10-14(18(23)27)19(31-17)26-21(24)30/h3-6,9-11,16,25H,7-8H2,1-2H3,(H2,23,27)(H,28,29)(H3,24,26,30)/b4-3+/t16-/m0/s1 |
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| InChIKey | BUTNNEANRGZVRL-CWDCEQMOSA-N |
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| XLogP | 3.25 |
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| TPSA | 147.54 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 448.52 |
| LogP ≤ 5 | 3.25 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enyl]amino]-4-methylpentanoic acid (CID 67370678) is (2S)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC/C=C/c1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enyl]amino]-4-methylpentanoic acid?
The InChIKey is BUTNNEANRGZVRL-CWDCEQMOSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-11(2)8-16(20(28)29)25-7-3-4-12-5-6-13(15(22)9-12)17-10-14(18(23)27)19(31-17)26-21(24)30/h3-6,9-11,16,25H,7-8H2,1-2H3,(H2,23,27)(H,28,29)(H3,24,26,30)/b4-3+/t16-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enyl]amino]-4-methylpentanoic acid has a molecular weight of 448.52 g/mol, XLogP of 3.25, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-[4-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]-3-fluorophenyl]prop-2-enyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 67370678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).