(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid

C26H32N4O6 — CID 70824543

IUPAC(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
SMILESCC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C26H32N4O6/c1-15(2)22(23(31)29-21(24(32)33)12-7-13-28-25(27)34)30-26(35)36-14-20-18-10-5-3-8-16(18)17-9-4-6-11-19(17)20/h3-6,8-11,15,20-22H,7,12-14H2,1-2H3,(H,29,31)(H,30,35)(H,32,33)(H3,27,28,34)/t21-,22+/m0/s1
InChIKeyZJLNQOIFTYLCHC-FCHUYYIVSA-N
MW496.56 g/mol
LogP2.57
Rot. Bonds11

About (2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid

(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid (PubChem CID 70824543) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
PubChem CID70824543
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
SMILESCC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C26H32N4O6/c1-15(2)22(23(31)29-21(24(32)33)12-7-13-28-25(27)34)30-26(35)36-14-20-18-10-5-3-8-16(18)17-9-4-6-11-19(17)20/h3-6,8-11,15,20-22H,7,12-14H2,1-2H3,(H,29,31)(H,30,35)(H,32,33)(H3,27,28,34)/t21-,22+/m0/s1
InChIKeyZJLNQOIFTYLCHC-FCHUYYIVSA-N
XLogP2.57
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175994966
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
9H-fluoren-9-ylmethyl N-[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]carbamate
CID 155321616
propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate
CID 137034083
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid
CID 177208083
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
CID 175281206
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid (CID 70824543) is (2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid is CC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid?
The InChIKey is ZJLNQOIFTYLCHC-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-15(2)22(23(31)29-21(24(32)33)12-7-13-28-25(27)34)30-26(35)36-14-20-18-10-5-3-8-16(18)17-9-4-6-11-19(17)20/h3-6,8-11,15,20-22H,7,12-14H2,1-2H3,(H,29,31)(H,30,35)(H,32,33)(H3,27,28,34)/t21-,22+/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid?
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid has a molecular weight of 496.56 g/mol, XLogP of 2.57, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 70824543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).