(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid

C27H32N2O6 — CID 178198996

IUPAC(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1CCO[C@H]1C(=O)O
InChIInChI=1S/C27H32N2O6/c1-16(2)13-23(25(30)28-14-17-11-12-34-24(17)26(31)32)29-27(33)35-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,16-17,22-24H,11-15H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)/t17-,23+,24-/m1/s1
InChIKeyMXPNXACRPZUGSC-GAZXMLTASA-N
MW480.56 g/mol
LogP3.55
Rot. Bonds9

About (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid

(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid (PubChem CID 178198996) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid
PubChem CID178198996
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1CCO[C@H]1C(=O)O
InChIInChI=1S/C27H32N2O6/c1-16(2)13-23(25(30)28-14-17-11-12-34-24(17)26(31)32)29-27(33)35-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,16-17,22-24H,11-15H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)/t17-,23+,24-/m1/s1
InChIKeyMXPNXACRPZUGSC-GAZXMLTASA-N
XLogP3.55
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]methyl]oxolane-2-carboxylic acid
CID 178202866
(2R,3R)-3-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid
CID 178191785
(2R,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]methyl]oxolane-2-carboxylic acid
CID 178191344
(2R,3S)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]oxolane-2-carboxylic acid
CID 178191827
(2R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]oxolane-2-carboxylic acid
CID 178198790
(2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid
CID 178194074
9H-fluoren-9-ylmethyl N-[(2S)-1-[[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10747777
5-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid
CID 178191768
4-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methoxybutanoic acid
CID 178193313
trans-(1R,2S)-2-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193411
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
(2S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]hexanoic acid
CID 178196792

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid (CID 178198996) is (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid is CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1CCO[C@H]1C(=O)O.
What is the InChIKey of (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid?
The InChIKey is MXPNXACRPZUGSC-GAZXMLTASA-N. The full InChI is InChI=1S/C27H32N2O6/c1-16(2)13-23(25(30)28-14-17-11-12-34-24(17)26(31)32)29-27(33)35-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,16-17,22-24H,11-15H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)/t17-,23+,24-/m1/s1.
What are the key properties of (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid?
(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 178198996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).