1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate

C26H30N4O7 — CID 11092433

IUPAC1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
SMILESCC(C)(C)OC(=O)[C@H](CC(=O)O/N=C(\N)CC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H30N4O7/c1-26(2,3)36-24(33)20(12-23(32)37-30-21(27)13-22(28)31)29-25(34)35-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H2,27,30)(H2,28,31)(H,29,34)/t20-/m0/s1
InChIKeyHXVFVSZWTNWTHB-FQEVSTJZSA-N
MW510.55 g/mol
LogP2.32
Rot. Bonds9

About 1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate

1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate (PubChem CID 11092433) has the molecular formula C26H30N4O7 and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
PubChem CID11092433
Molecular FormulaC26H30N4O7
Molecular Weight510.55 g/mol
Exact Mass510.21
IUPAC Name1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
SMILESCC(C)(C)OC(=O)[C@H](CC(=O)O/N=C(\N)CC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H30N4O7/c1-26(2,3)36-24(33)20(12-23(32)37-30-21(27)13-22(28)31)29-25(34)35-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H2,27,30)(H2,28,31)(H,29,34)/t20-/m0/s1
InChIKeyHXVFVSZWTNWTHB-FQEVSTJZSA-N
XLogP2.32
TPSA172.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 10907352
1-O-[(E)-1-aminoethylideneamino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11733336
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
CID 54771632
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 169448611
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate (CID 11092433) is 1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate is CC(C)(C)OC(=O)[C@H](CC(=O)O/N=C(\N)CC(N)=O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
The InChIKey is HXVFVSZWTNWTHB-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30N4O7/c1-26(2,3)36-24(33)20(12-23(32)37-30-21(27)13-22(28)31)29-25(34)35-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H2,27,30)(H2,28,31)(H,29,34)/t20-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate has a molecular weight of 510.55 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[(Z)-(1,3-diamino-3-oxopropylidene)amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate is sourced from PubChem (CID 11092433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).