2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid

C42H40N2O8 — CID 101006189

IUPAC2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid
SMILESCOc1ccc(C(O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H40N2O8/c1-27(52-42(28-11-5-4-6-12-28,29-17-21-31(49-2)22-18-29)30-19-23-32(50-3)24-20-30)39(40(47)43-25-38(45)46)44-41(48)51-26-37-35-15-9-7-13-33(35)34-14-8-10-16-36(34)37/h4-24,27,37,39H,25-26H2,1-3H3,(H,43,47)(H,44,48)(H,45,46)/t27-,39+/m1/s1
InChIKeyNKOGMQGEHFPKTG-XILKZKBSSA-N
MW700.79 g/mol
LogP6.51
Rot. Bonds14

About 2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid

2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid (PubChem CID 101006189) has the molecular formula C42H40N2O8 and a molecular weight of 700.79 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid
PubChem CID101006189
Molecular FormulaC42H40N2O8
Molecular Weight700.79 g/mol
Exact Mass700.28
IUPAC Name2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid
SMILESCOc1ccc(C(O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H40N2O8/c1-27(52-42(28-11-5-4-6-12-28,29-17-21-31(49-2)22-18-29)30-19-23-32(50-3)24-20-30)39(40(47)43-25-38(45)46)44-41(48)51-26-37-35-15-9-7-13-33(35)34-14-8-10-16-36(34)37/h4-24,27,37,39H,25-26H2,1-3H3,(H,43,47)(H,44,48)(H,45,46)/t27-,39+/m1/s1
InChIKeyNKOGMQGEHFPKTG-XILKZKBSSA-N
XLogP6.51
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.79
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid
CID 53394879
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate
CID 97294827
2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 175835726
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)butanoic acid
CID 175653890
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid
CID 175647881
2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 122403258
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11377796
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
9H-fluoren-9-ylmethyl N-[6-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4,5-tetrahydroxyhexyl]carbamate
CID 58687725

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid (CID 101006189) is 2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid is COc1ccc(C(O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid?
The InChIKey is NKOGMQGEHFPKTG-XILKZKBSSA-N. The full InChI is InChI=1S/C42H40N2O8/c1-27(52-42(28-11-5-4-6-12-28,29-17-21-31(49-2)22-18-29)30-19-23-32(50-3)24-20-30)39(40(47)43-25-38(45)46)44-41(48)51-26-37-35-15-9-7-13-33(35)34-14-8-10-16-36(34)37/h4-24,27,37,39H,25-26H2,1-3H3,(H,43,47)(H,44,48)(H,45,46)/t27-,39+/m1/s1.
What are the key properties of 2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid?
2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid has a molecular weight of 700.79 g/mol, XLogP of 6.51, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid is sourced from PubChem (CID 101006189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).