(2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid

C29H32N4O7 — CID 175927385

IUPAC(2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NNC(=O)[C@@H](Cc1ccco1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C29H32N4O7/c1-17(2)14-25(27(35)36)30-28(37)33-32-26(34)24(15-18-8-7-13-39-18)31-29(38)40-16-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h3-13,17,23-25H,14-16H2,1-2H3,(H,31,38)(H,32,34)(H,35,36)(H2,30,33,37)/t24-,25+/m1/s1
InChIKeyCPUBNRPTUDWYNE-RPBOFIJWSA-N
MW548.60 g/mol
LogP3.56
Rot. Bonds10

About (2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid

(2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid (PubChem CID 175927385) has the molecular formula C29H32N4O7 and a molecular weight of 548.60 g/mol. Its IUPAC name is (2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid
PubChem CID175927385
Molecular FormulaC29H32N4O7
Molecular Weight548.60 g/mol
Exact Mass548.23
IUPAC Name(2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NNC(=O)[C@@H](Cc1ccco1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C29H32N4O7/c1-17(2)14-25(27(35)36)30-28(37)33-32-26(34)24(15-18-8-7-13-39-18)31-29(38)40-16-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h3-13,17,23-25H,14-16H2,1-2H3,(H,31,38)(H,32,34)(H,35,36)(H2,30,33,37)/t24-,25+/m1/s1
InChIKeyCPUBNRPTUDWYNE-RPBOFIJWSA-N
XLogP3.56
TPSA159.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoate
CID 75488005
(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoyl]amino]-4-methylpentanoic acid
CID 102372045
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874
(2R)-2-[[(2R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 138911357
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate
CID 10743747
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid
CID 165456603
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922934
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylselanylpropanoic acid
CID 122173660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid (CID 175927385) is (2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)NNC(=O)[C@@H](Cc1ccco1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is CPUBNRPTUDWYNE-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H32N4O7/c1-17(2)14-25(27(35)36)30-28(37)33-32-26(34)24(15-18-8-7-13-39-18)31-29(38)40-16-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h3-13,17,23-25H,14-16H2,1-2H3,(H,31,38)(H,32,34)(H,35,36)(H2,30,33,37)/t24-,25+/m1/s1.
What are the key properties of (2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 548.60 g/mol, XLogP of 3.56, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(furan-2-yl)propanoyl]amino]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 175927385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).