1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid

C28H32N2O5 — CID 139733921

IUPAC1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid
SMILESC=C1CC(C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C)CC)C(N)(C(=O)O)C1
InChIInChI=1S/C28H32N2O5/c1-4-17(3)24(25(31)23-13-16(2)14-28(23,29)26(32)33)30-27(34)35-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,17,22-24H,2,4,13-15,29H2,1,3H3,(H,30,34)(H,32,33)/t17-,23?,24-,28?/m0/s1
InChIKeyKKCVQHYIAMZTML-IBHNFKCISA-N
MW476.57 g/mol
LogP4.26
Rot. Bonds8

About 1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid

1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid (PubChem CID 139733921) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid
PubChem CID139733921
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid
SMILESC=C1CC(C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C)CC)C(N)(C(=O)O)C1
InChIInChI=1S/C28H32N2O5/c1-4-17(3)24(25(31)23-13-16(2)14-28(23,29)26(32)33)30-27(34)35-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,17,22-24H,2,4,13-15,29H2,1,3H3,(H,30,34)(H,32,33)/t17-,23?,24-,28?/m0/s1
InChIKeyKKCVQHYIAMZTML-IBHNFKCISA-N
XLogP4.26
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid
CID 59669497
(2S,3S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]-3-methylpentanoic acid
CID 178192356
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
[(3S)-2,5-dioxopyrrolidin-3-yl] (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 22876191
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid?
The IUPAC name of 1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid (CID 139733921) is 1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid?
The canonical SMILES for 1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid is C=C1CC(C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C)CC)C(N)(C(=O)O)C1.
What is the InChIKey of 1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid?
The InChIKey is KKCVQHYIAMZTML-IBHNFKCISA-N. The full InChI is InChI=1S/C28H32N2O5/c1-4-17(3)24(25(31)23-13-16(2)14-28(23,29)26(32)33)30-27(34)35-15-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,17,22-24H,2,4,13-15,29H2,1,3H3,(H,30,34)(H,32,33)/t17-,23?,24-,28?/m0/s1.
What are the key properties of 1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid?
1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid has a molecular weight of 476.57 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid is sourced from PubChem (CID 139733921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).