ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate

C27H35N7O5 — CID 15616234

IUPACditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3ncnc(N)c3n2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H35N7O5/c1-26(2,3)38-20(35)12-11-19(25(37)39-27(4,5)6)34-24(36)16-7-9-17(10-8-16)29-13-18-14-30-23-21(33-18)22(28)31-15-32-23/h7-10,14-15,19,29H,11-13H2,1-6H3,(H,34,36)(H2,28,30,31,32)/t19-/m0/s1
InChIKeyZCXRNBQOHMIWLC-IBGZPJMESA-N
MW537.62 g/mol
LogP3.18
Rot. Bonds9

About ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate

ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate (PubChem CID 15616234) has the molecular formula C27H35N7O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
PubChem CID15616234
Molecular FormulaC27H35N7O5
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Nameditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3ncnc(N)c3n2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H35N7O5/c1-26(2,3)38-20(35)12-11-19(25(37)39-27(4,5)6)34-24(36)16-7-9-17(10-8-16)29-13-18-14-30-23-21(33-18)22(28)31-15-32-23/h7-10,14-15,19,29H,11-13H2,1-6H3,(H,34,36)(H2,28,30,31,32)/t19-/m0/s1
InChIKeyZCXRNBQOHMIWLC-IBGZPJMESA-N
XLogP3.18
TPSA171.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

ditert-butyl (2S)-2-[[4-[(5-amino-6-cyanopyrazin-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 15616232
ditert-butyl (2R)-2-[[4-(ethylamino)benzoyl]amino]pentanedioate
CID 67876922
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514
(4S)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 165368592
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
(2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 27950350
(2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741188
dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 174524463

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate (CID 15616234) is ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3ncnc(N)c3n2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The InChIKey is ZCXRNBQOHMIWLC-IBGZPJMESA-N. The full InChI is InChI=1S/C27H35N7O5/c1-26(2,3)38-20(35)12-11-19(25(37)39-27(4,5)6)34-24(36)16-7-9-17(10-8-16)29-13-18-14-30-23-21(33-18)22(28)31-15-32-23/h7-10,14-15,19,29H,11-13H2,1-6H3,(H,34,36)(H2,28,30,31,32)/t19-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate has a molecular weight of 537.62 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[4-[(4-aminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 15616234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).