(2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid

C27H32N2O6 — CID 178194074

IUPAC(2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1OCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H32N2O6/c1-3-16(2)23(26(31)32)29-25(30)24-17(12-13-34-24)14-28-27(33)35-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,16-17,22-24H,3,12-15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t16-,17-,23-,24-/m0/s1
InChIKeyUKZDNQPGZLOERP-KTIFSJKTSA-N
MW480.56 g/mol
LogP3.55
Rot. Bonds9

About (2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 178194074) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID178194074
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1OCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H32N2O6/c1-3-16(2)23(26(31)32)29-25(30)24-17(12-13-34-24)14-28-27(33)35-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,16-17,22-24H,3,12-15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t16-,17-,23-,24-/m0/s1
InChIKeyUKZDNQPGZLOERP-KTIFSJKTSA-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

(2S,3S)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]amino]-3-methylpentanoic acid
CID 178191364
(2S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]hexanoic acid
CID 178196792
(2R,3R)-3-[[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid
CID 178191785
(2S,3S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]-3-methylpentanoic acid
CID 178192356
3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]hexanoic acid
CID 178193346
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
2-[[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]methyl]-2-methylbutanoic acid
CID 178193369
3-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178193341
(2R,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]methyl]oxolane-2-carboxylic acid
CID 178191344
(2R,3R)-3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-2-carboxylic acid
CID 178198996
2-[2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]ethylsulfanyl]acetic acid
CID 178198746

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid (CID 178194074) is (2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1OCC[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is UKZDNQPGZLOERP-KTIFSJKTSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-3-16(2)23(26(31)32)29-25(30)24-17(12-13-34-24)14-28-27(33)35-15-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,16-17,22-24H,3,12-15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t16-,17-,23-,24-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic 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 (2S,3S)-2-[[(2S,3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]oxolane-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 178194074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).