(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid

C23H26N2O5 — CID 67333230

IUPAC(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H26N2O5/c1-14(2)24-22(28)20(11-12-21(26)27)25-23(29)30-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-20H,11-13H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)/t20-/m0/s1
InChIKeyUFNZUQXKDHMVGT-FQEVSTJZSA-N
MW410.47 g/mol
LogP3.28
Rot. Bonds8

About (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid

(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid (PubChem CID 67333230) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
PubChem CID67333230
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H26N2O5/c1-14(2)24-22(28)20(11-12-21(26)27)25-23(29)30-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-20H,11-13H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)/t20-/m0/s1
InChIKeyUFNZUQXKDHMVGT-FQEVSTJZSA-N
XLogP3.28
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 175785725
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
CID 138631470
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
CID 175837350
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-phenylpropan-2-ylamino)pentanoic acid
CID 67332837
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-sulfoethylamino)pentanoic acid
CID 164586503
5-[[2-(ethylamino)-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 165488870
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(1-methoxyethoxy)ethoxy]-5-oxopentanoic acid
CID 67935182
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoic acid
CID 17040097
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(3-methylcyclopentyl)amino]-5-oxopentanoic acid
CID 165461212
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid?
The IUPAC name of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid (CID 67333230) is (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid is CC(C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid?
The InChIKey is UFNZUQXKDHMVGT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-14(2)24-22(28)20(11-12-21(26)27)25-23(29)30-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-20H,11-13H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)/t20-/m0/s1.
What are the key properties of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid?
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid has a molecular weight of 410.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 67333230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).