About (2S)-2-amino-N-[(2R)-3-hydroxy-1-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
(2S)-2-amino-N-[(2R)-3-hydroxy-1-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 14019899) has the molecular formula C20H32N4O5
and a molecular weight of 408.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-3-hydroxy-1-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.
Molecular Properties
| Compound Name | (2S)-2-amino-N-[(2R)-3-hydroxy-1-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide |
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| PubChem CID | 14019899 |
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| Molecular Formula | C20H32N4O5 |
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| Molecular Weight | 408.50 g/mol |
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| Exact Mass | 408.24 |
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| IUPAC Name | (2S)-2-amino-N-[(2R)-3-hydroxy-1-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide |
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| SMILES | CC(C)CC(C)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |
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| InChI | InChI=1S/C20H32N4O5/c1-12(2)8-13(3)23-18(27)10-22-20(29)17(11-25)24-19(28)16(21)9-14-4-6-15(26)7-5-14/h4-7,12-13,16-17,25-26H,8-11,21H2,1-3H3,(H,22,29)(H,23,27)(H,24,28)/t13?,16-,17+/m0/s1 |
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| InChIKey | ASQQCHZPNVTTRH-ZMKYACIDSA-N |
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| XLogP | -0.59 |
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| TPSA | 153.78 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 408.50 |
| LogP ≤ 5 | -0.59 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze (2S)-2-amino-N-[(2R)-3-hydroxy-1-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-N-[(2R)-3-hydroxy-1-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-3-hydroxy-1-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (CID 14019899) is (2S)-2-amino-N-[(2R)-3-hydroxy-1-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-3-hydroxy-1-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-3-hydroxy-1-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is CC(C)CC(C)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-3-hydroxy-1-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is ASQQCHZPNVTTRH-ZMKYACIDSA-N. The full InChI is InChI=1S/C20H32N4O5/c1-12(2)8-13(3)23-18(27)10-22-20(29)17(11-25)24-19(28)16(21)9-14-4-6-15(26)7-5-14/h4-7,12-13,16-17,25-26H,8-11,21H2,1-3H3,(H,22,29)(H,23,27)(H,24,28)/t13?,16-,17+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-3-hydroxy-1-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(2R)-3-hydroxy-1-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 408.50 g/mol, XLogP of -0.59, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-3-hydroxy-1-[[2-(4-methylpentan-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 14019899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).