(4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid

C32H36N2O5 — CID 159735465

IUPAC(4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Cc1ccc(C[C@H](N)CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C32H36N2O5/c1-20(29(35)17-22-14-12-21(13-15-22)16-23(33)18-32(2,3)30(36)37)34-31(38)39-19-28-26-10-6-4-8-24(26)25-9-5-7-11-27(25)28/h4-15,20,23,28H,16-19,33H2,1-3H3,(H,34,38)(H,36,37)/t20-,23-/m0/s1
InChIKeyNBTZJMKMBRITDL-REWPJTCUSA-N
MW528.65 g/mol
LogP5.10
Rot. Bonds11

About (4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid

(4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid (PubChem CID 159735465) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid
PubChem CID159735465
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name(4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Cc1ccc(C[C@H](N)CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C32H36N2O5/c1-20(29(35)17-22-14-12-21(13-15-22)16-23(33)18-32(2,3)30(36)37)34-31(38)39-19-28-26-10-6-4-8-24(26)25-9-5-7-11-27(25)28/h4-15,20,23,28H,16-19,33H2,1-3H3,(H,34,38)(H,36,37)/t20-,23-/m0/s1
InChIKeyNBTZJMKMBRITDL-REWPJTCUSA-N
XLogP5.10
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-amino-5-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-3-fluorophenyl]-2,2-dimethylpentanoic acid
CID 162461641
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoic acid
CID 171366002
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
CID 118944728
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7010380
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-hydroxy-2-methylpropanoic acid
CID 165482016

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid?
The IUPAC name of (4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid (CID 159735465) is (4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid is C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Cc1ccc(C[C@H](N)CC(C)(C)C(=O)O)cc1.
What is the InChIKey of (4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid?
The InChIKey is NBTZJMKMBRITDL-REWPJTCUSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-20(29(35)17-22-14-12-21(13-15-22)16-23(33)18-32(2,3)30(36)37)34-31(38)39-19-28-26-10-6-4-8-24(26)25-9-5-7-11-27(25)28/h4-15,20,23,28H,16-19,33H2,1-3H3,(H,34,38)(H,36,37)/t20-,23-/m0/s1.
What are the key properties of (4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid?
(4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 528.65 g/mol, XLogP of 5.10, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 159735465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).