2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid

C27H23N3O6 — CID 102425521

IUPAC2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccccc2NC(=O)[C@@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23N3O6/c31-24(32)14-30-23(25(33)29-22-12-6-5-11-20(22)26(30)34)13-28-27(35)36-15-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-12,21,23H,13-15H2,(H,28,35)(H,29,33)(H,31,32)/t23-/m0/s1
InChIKeyHHYGPYMTBVFSOX-QHCPKHFHSA-N
MW485.50 g/mol
LogP3.07
Rot. Bonds6

About 2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid

2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid (PubChem CID 102425521) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid
PubChem CID102425521
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Name2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccccc2NC(=O)[C@@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23N3O6/c31-24(32)14-30-23(25(33)29-22-12-6-5-11-20(22)26(30)34)13-28-27(35)36-15-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-12,21,23H,13-15H2,(H,28,35)(H,29,33)(H,31,32)/t23-/m0/s1
InChIKeyHHYGPYMTBVFSOX-QHCPKHFHSA-N
XLogP3.07
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]piperidin-1-yl]acetic acid
CID 165476394
(3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 162454126
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid
CID 163894219
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
9H-fluoren-9-ylmethyl N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate;hydrochloride
CID 122705893
9H-fluoren-9-ylmethyl N-[[(2R)-piperidin-2-yl]methyl]carbamate
CID 25418234
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopiperidin-1-yl]acetic acid
CID 4712604
2-[(2R,5R)-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-3,6-dioxopiperazin-2-yl]acetic acid
CID 171639812
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetic acid;hydrochloride
CID 18356260
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
2-[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]phenyl]acetic acid
CID 102122046
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid (CID 102425521) is 2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid is O=C(O)CN1C(=O)c2ccccc2NC(=O)[C@@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
The InChIKey is HHYGPYMTBVFSOX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23N3O6/c31-24(32)14-30-23(25(33)29-22-12-6-5-11-20(22)26(30)34)13-28-27(35)36-15-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-12,21,23H,13-15H2,(H,28,35)(H,29,33)(H,31,32)/t23-/m0/s1.
What are the key properties of 2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid has a molecular weight of 485.50 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetic acid is sourced from PubChem (CID 102425521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).