ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate

C26H39N3O8 — CID 70067832

IUPACethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C26H39N3O8/c1-7-34-21(30)13-19(20-15-36-26(5,6)37-20)28-23(31)17(4)27-24(32)22(16(2)3)29-25(33)35-14-18-11-9-8-10-12-18/h8-12,16-17,19-20,22H,7,13-15H2,1-6H3,(H,27,32)(H,28,31)(H,29,33)/t17-,19+,20+,22-/m0/s1
InChIKeySFZQZFJTMPCMAI-RYTRXMBJSA-N
MW521.61 g/mol
LogP2.03
Rot. Bonds12

About ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate

ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate (PubChem CID 70067832) has the molecular formula C26H39N3O8 and a molecular weight of 521.61 g/mol. Its IUPAC name is ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate
PubChem CID70067832
Molecular FormulaC26H39N3O8
Molecular Weight521.61 g/mol
Exact Mass521.27
IUPAC Nameethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C26H39N3O8/c1-7-34-21(30)13-19(20-15-36-26(5,6)37-20)28-23(31)17(4)27-24(32)22(16(2)3)29-25(33)35-14-18-11-9-8-10-12-18/h8-12,16-17,19-20,22H,7,13-15H2,1-6H3,(H,27,32)(H,28,31)(H,29,33)/t17-,19+,20+,22-/m0/s1
InChIKeySFZQZFJTMPCMAI-RYTRXMBJSA-N
XLogP2.03
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate (CID 70067832) is ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate is CCOC(=O)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is SFZQZFJTMPCMAI-RYTRXMBJSA-N. The full InChI is InChI=1S/C26H39N3O8/c1-7-34-21(30)13-19(20-15-36-26(5,6)37-20)28-23(31)17(4)27-24(32)22(16(2)3)29-25(33)35-14-18-11-9-8-10-12-18/h8-12,16-17,19-20,22H,7,13-15H2,1-6H3,(H,27,32)(H,28,31)(H,29,33)/t17-,19+,20+,22-/m0/s1.
What are the key properties of ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate?
ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 521.61 g/mol, XLogP of 2.03, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 70067832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).