tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate

C29H38N2O6 — CID 118536459

IUPACtert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(O)[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C29H38N2O6/c1-17(2)24(26(32)31(35)25(18(3)4)27(33)37-29(5,6)7)30-28(34)36-16-23-21-14-10-8-12-19(21)20-13-9-11-15-22(20)23/h8-15,17-18,23-25,35H,16H2,1-7H3,(H,30,34)/t24-,25-/m0/s1
InChIKeyPYXMHQNLSWSPKB-DQEYMECFSA-N
MW510.63 g/mol
LogP5.13
Rot. Bonds8

About tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate

tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate (PubChem CID 118536459) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate
PubChem CID118536459
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(O)[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C29H38N2O6/c1-17(2)24(26(32)31(35)25(18(3)4)27(33)37-29(5,6)7)30-28(34)36-16-23-21-14-10-8-12-19(21)20-13-9-11-15-22(20)23/h8-15,17-18,23-25,35H,16H2,1-7H3,(H,30,34)/t24-,25-/m0/s1
InChIKeyPYXMHQNLSWSPKB-DQEYMECFSA-N
XLogP5.13
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 175742842
tert-butyl (2R,3R)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoate
CID 135034150
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate
CID 153301488
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
CID 54771632
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate (CID 118536459) is tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(O)[C@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate?
The InChIKey is PYXMHQNLSWSPKB-DQEYMECFSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-17(2)24(26(32)31(35)25(18(3)4)27(33)37-29(5,6)7)30-28(34)36-16-23-21-14-10-8-12-19(21)20-13-9-11-15-22(20)23/h8-15,17-18,23-25,35H,16H2,1-7H3,(H,30,34)/t24-,25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate?
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate has a molecular weight of 510.63 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate is sourced from PubChem (CID 118536459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).